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/G20-2e5145b4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-2e5145b4/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/G20-2e5145b4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-2e5145b4/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/G20-2e5145b4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-2e5145b4/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/G20-2e5145b4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-2e5145b4/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/G20-2e5145b4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-2e5145b4/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/G20-2e5145b4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-2e5145b4/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/G20-2e5145b4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-2e5145b4/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/G20-2e5145b4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-2e5145b4/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/G20-2e5145b4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-2e5145b4/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/G20-2e5145b4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20-2e5145b4/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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -281.862793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.862793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.912663 (E_RNA) where: Base-Base interactions energy: -163.166 where: short stacking energy: -83.746 Base-Backbone interact. energy: -2.018 local terms energy: -124.728416 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -347.046949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.046949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.156821 (E_RNA) where: Base-Base interactions energy: -203.942 where: short stacking energy: -104.557 Base-Backbone interact. energy: -0.972 local terms energy: -142.242422 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -22.760 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: 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -462.820120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.820120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.405341 (E_RNA) where: Base-Base interactions energy: -293.190 where: short stacking energy: -156.467 Base-Backbone interact. energy: -1.250 local terms energy: -174.965882 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 6.585 (S_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: 4 Temperature: 0.950000 Total energy: -450.163191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.163191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.104050 (E_RNA) where: Base-Base interactions energy: -271.886 where: short stacking energy: -141.574 Base-Backbone interact. energy: -1.044 local terms energy: -180.174329 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -319.933584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.933584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.592854 (E_RNA) where: Base-Base interactions energy: -181.831 where: short stacking energy: -85.149 Base-Backbone interact. energy: -0.310 local terms energy: -142.451745 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -375.512169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.512169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.716389 (E_RNA) where: Base-Base interactions energy: -230.232 where: short stacking energy: -122.804 Base-Backbone interact. energy: 2.769 local terms energy: -148.252796 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -359.917907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.917907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.479587 (E_RNA) where: Base-Base interactions energy: -208.106 where: short stacking energy: -95.612 Base-Backbone interact. energy: 1.941 local terms energy: -154.314260 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -304.182318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.182318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.169060 (E_RNA) where: Base-Base interactions energy: -186.374 where: short stacking energy: -89.396 Base-Backbone interact. energy: -0.291 local terms energy: -125.503665 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -14.877 Dist. restrs. and SS energy: 7.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -478.871755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.871755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.382680 (E_RNA) where: Base-Base interactions energy: -294.961 where: short stacking energy: -159.269 Base-Backbone interact. energy: -1.177 local terms energy: -185.244837 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -414.537575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.537575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.468560 (E_RNA) where: Base-Base interactions energy: -238.376 where: short stacking energy: -120.306 Base-Backbone interact. energy: -0.426 local terms energy: -177.666555 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -298.130982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.130982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.799507 (E_RNA) where: Base-Base interactions energy: -161.035 where: short stacking energy: -80.911 Base-Backbone interact. energy: -1.518 local terms energy: -142.246628 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 6.669 (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: 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -368.481500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.481500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.915522 (E_RNA) where: Base-Base interactions energy: -237.039 where: short stacking energy: -115.792 Base-Backbone interact. energy: 0.901 local terms energy: -132.777254 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -21.478 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -356.833405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.833405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.143744 (E_RNA) where: Base-Base interactions energy: -221.573 where: short stacking energy: -104.022 Base-Backbone interact. energy: 2.398 local terms energy: -137.968390 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -319.029092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.029092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.077371 (E_RNA) where: Base-Base interactions energy: -205.609 where: short stacking energy: -107.904 Base-Backbone interact. energy: 0.927 local terms energy: -123.395524 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 9.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -457.560227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.560227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.048135 (E_RNA) where: Base-Base interactions energy: -284.651 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.795 local terms energy: -176.602581 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -38.934 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: 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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -444.333905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.333905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.444865 (E_RNA) where: Base-Base interactions energy: -272.419 where: short stacking energy: -146.771 Base-Backbone interact. energy: 3.779 local terms energy: -175.805659 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -310.746219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.746219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.649552 (E_RNA) where: Base-Base interactions energy: -160.974 where: short stacking energy: -93.082 Base-Backbone interact. energy: -0.577 local terms energy: -151.099104 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -11.622 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -440.331915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.331915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.748227 (E_RNA) where: Base-Base interactions energy: -282.081 where: short stacking energy: -132.706 Base-Backbone interact. energy: -0.522 local terms energy: -158.145577 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -29.566 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: 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -354.301897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.301897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.822189 (E_RNA) where: Base-Base interactions energy: -221.376 where: short stacking energy: -107.042 Base-Backbone interact. energy: 0.675 local terms energy: -141.120931 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 7.520 (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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -326.794715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.794715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.796189 (E_RNA) where: Base-Base interactions energy: -213.755 where: short stacking energy: -110.189 Base-Backbone interact. energy: 2.671 local terms energy: -115.712325 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -24.593 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: 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -453.301773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.301773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.108351 (E_RNA) where: Base-Base interactions energy: -290.034 where: short stacking energy: -147.168 Base-Backbone interact. energy: 0.238 local terms energy: -164.312028 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -32.434 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: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -477.426534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.426534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.841626 (E_RNA) where: Base-Base interactions energy: -292.689 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.840 local terms energy: -184.313153 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -38.507 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: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -345.266250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.266250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.896108 (E_RNA) where: Base-Base interactions energy: -204.797 where: short stacking energy: -108.456 Base-Backbone interact. energy: -1.753 local terms energy: -148.346031 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -19.522 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: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -482.033575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.033575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.183154 (E_RNA) where: Base-Base interactions energy: -318.021 where: short stacking energy: -148.295 Base-Backbone interact. energy: 2.103 local terms energy: -166.265468 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -36.647 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: 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -348.527447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.527447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.716489 (E_RNA) where: Base-Base interactions energy: -214.029 where: short stacking energy: -96.411 Base-Backbone interact. energy: -0.414 local terms energy: -141.272993 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -333.301273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.301273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.530368 (E_RNA) where: Base-Base interactions energy: -205.764 where: short stacking energy: -89.645 Base-Backbone interact. energy: -0.815 local terms energy: -126.950695 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -4.320 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: 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -537.296930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.296930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.468475 (E_RNA) where: Base-Base interactions energy: -354.774 where: short stacking energy: -162.965 Base-Backbone interact. energy: 1.928 local terms energy: -184.622943 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -36.986 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -471.534301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.534301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.722547 (E_RNA) where: Base-Base interactions energy: -296.555 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.441 local terms energy: -174.726922 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -42.618 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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.548022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.548022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.831731 (E_RNA) where: Base-Base interactions energy: -292.159 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.936 local terms energy: -165.736757 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -313.294461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.294461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.285354 (E_RNA) where: Base-Base interactions energy: -179.205 where: short stacking energy: -94.036 Base-Backbone interact. energy: 0.193 local terms energy: -139.273240 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -364.094792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.094792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.209960 (E_RNA) where: Base-Base interactions energy: -220.996 where: short stacking energy: -103.293 Base-Backbone interact. energy: -0.179 local terms energy: -144.034541 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -14.261 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -383.275290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.275290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.345448 (E_RNA) where: Base-Base interactions energy: -224.236 where: short stacking energy: -114.514 Base-Backbone interact. energy: -0.428 local terms energy: -163.682061 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 5.070 (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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -359.829469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.829469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.875609 (E_RNA) where: Base-Base interactions energy: -214.054 where: short stacking energy: -96.186 Base-Backbone interact. energy: -0.793 local terms energy: -145.028711 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -26.374 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: 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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -555.002958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.002958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.022715 (E_RNA) where: Base-Base interactions energy: -349.693 where: short stacking energy: -188.085 Base-Backbone interact. energy: 0.118 local terms energy: -205.447507 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -527.126328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.126328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.111272 (E_RNA) where: Base-Base interactions energy: -358.326 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.182 local terms energy: -176.602790 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -495.496266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.496266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.790897 (E_RNA) where: Base-Base interactions energy: -310.012 where: short stacking energy: -155.401 Base-Backbone interact. energy: 0.926 local terms energy: -186.704343 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -485.734320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.734320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.727662 (E_RNA) where: Base-Base interactions energy: -329.178 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.354 local terms energy: -157.195448 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -311.283740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.283740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.768912 (E_RNA) where: Base-Base interactions energy: -152.853 where: short stacking energy: -83.724 Base-Backbone interact. energy: -1.121 local terms energy: -159.794484 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 2.485 (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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -374.810513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.810513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.799168 (E_RNA) where: Base-Base interactions energy: -227.137 where: short stacking energy: -112.274 Base-Backbone interact. energy: -1.073 local terms energy: -147.588781 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -24.897 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: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -385.082940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.082940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.505611 (E_RNA) where: Base-Base interactions energy: -233.103 where: short stacking energy: -100.011 Base-Backbone interact. energy: -0.022 local terms energy: -152.381183 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -345.984932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.984932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.396639 (E_RNA) where: Base-Base interactions energy: -209.835 where: short stacking energy: -112.179 Base-Backbone interact. energy: -1.440 local terms energy: -135.122169 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -16.635 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: 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -540.627231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.627231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.767543 (E_RNA) where: Base-Base interactions energy: -345.140 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.192 local terms energy: -195.436344 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -523.451808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.451808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.000923 (E_RNA) where: Base-Base interactions energy: -344.117 where: short stacking energy: -164.502 Base-Backbone interact. energy: 0.165 local terms energy: -188.049305 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 8.549 (S_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: 10 Temperature: 1.050000 Total energy: -490.471099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.471099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.674741 (E_RNA) where: Base-Base interactions energy: -319.984 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.969 local terms energy: -169.721802 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -476.896335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.896335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.002038 (E_RNA) where: Base-Base interactions energy: -315.387 where: short stacking energy: -151.523 Base-Backbone interact. energy: -0.348 local terms energy: -161.267620 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -318.352958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.352958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.139778 (E_RNA) where: Base-Base interactions energy: -179.544 where: short stacking energy: -89.938 Base-Backbone interact. energy: 2.166 local terms energy: -143.762045 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: 2.787 (S_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: 10 Temperature: 1.200000 Total energy: -432.966606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.966606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.173414 (E_RNA) where: Base-Base interactions energy: -276.025 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.003 local terms energy: -157.145572 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -35.303 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: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -330.606414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.606414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.816931 (E_RNA) where: Base-Base interactions energy: -196.446 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.847 local terms energy: -135.523763 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -331.349510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.349510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.696684 (E_RNA) where: Base-Base interactions energy: -192.299 where: short stacking energy: -91.598 Base-Backbone interact. energy: -0.077 local terms energy: -139.320416 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -572.939684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.939684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.440442 (E_RNA) where: Base-Base interactions energy: -376.732 where: short stacking energy: -188.429 Base-Backbone interact. energy: -0.247 local terms energy: -203.460917 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 7.501 (S_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: 11 Temperature: 1.000000 Total energy: -537.835378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.835378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.290742 (E_RNA) where: Base-Base interactions energy: -341.884 where: short stacking energy: -170.536 Base-Backbone interact. energy: -0.277 local terms energy: -196.129847 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -501.620156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.620156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.907200 (E_RNA) where: Base-Base interactions energy: -323.870 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.680 local terms energy: -177.357851 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -495.104747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.104747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.418156 (E_RNA) where: Base-Base interactions energy: -302.647 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.365 local terms energy: -192.406427 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -39.043 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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -437.985505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.985505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.688643 (E_RNA) where: Base-Base interactions energy: -288.659 where: short stacking energy: -135.415 Base-Backbone interact. energy: 2.163 local terms energy: -152.192222 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -336.818584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.818584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.801571 (E_RNA) where: Base-Base interactions energy: -205.119 where: short stacking energy: -96.532 Base-Backbone interact. energy: -0.564 local terms energy: -133.118003 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -2.330 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: 11 Temperature: 1.250000 Total energy: -394.052975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.052975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.395026 (E_RNA) where: Base-Base interactions energy: -258.202 where: short stacking energy: -129.073 Base-Backbone interact. energy: -0.283 local terms energy: -135.910384 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -340.106211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.106211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.745205 (E_RNA) where: Base-Base interactions energy: -203.750 where: short stacking energy: -82.674 Base-Backbone interact. energy: -0.682 local terms energy: -137.313117 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -337.490178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.490178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.662437 (E_RNA) where: Base-Base interactions energy: -226.581 where: short stacking energy: -123.915 Base-Backbone interact. energy: 0.401 local terms energy: -111.482065 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -15.835 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: 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: -559.535000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.535000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.286940 (E_RNA) where: Base-Base interactions energy: -371.671 where: short stacking energy: -175.735 Base-Backbone interact. energy: -0.981 local terms energy: -193.634177 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 6.752 (S_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: 12 Temperature: 1.000000 Total energy: -514.784326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.784326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.006005 (E_RNA) where: Base-Base interactions energy: -330.968 where: short stacking energy: -174.814 Base-Backbone interact. energy: -0.279 local terms energy: -183.759332 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -506.787661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.787661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.190835 (E_RNA) where: Base-Base interactions energy: -325.062 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.216 local terms energy: -181.912226 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -482.964534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.964534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.187495 (E_RNA) where: Base-Base interactions energy: -308.016 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.179 local terms energy: -174.992700 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -433.799575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.799575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.659024 (E_RNA) where: Base-Base interactions energy: -277.333 where: short stacking energy: -121.626 Base-Backbone interact. energy: -0.637 local terms energy: -156.689012 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -29.475 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: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -393.990152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.990152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.255476 (E_RNA) where: Base-Base interactions energy: -238.913 where: short stacking energy: -126.382 Base-Backbone interact. energy: -0.347 local terms energy: -154.995415 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -30.274 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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -371.386021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.386021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.868062 (E_RNA) where: Base-Base interactions energy: -240.652 where: short stacking energy: -103.859 Base-Backbone interact. energy: 2.953 local terms energy: -136.169012 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -358.908159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.908159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.195018 (E_RNA) where: Base-Base interactions energy: -215.712 where: short stacking energy: -107.178 Base-Backbone interact. energy: -0.669 local terms energy: -142.814690 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -383.410413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.410413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.971722 (E_RNA) where: Base-Base interactions energy: -235.737 where: short stacking energy: -99.399 Base-Backbone interact. energy: -1.192 local terms energy: -147.042549 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -18.201 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: 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: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -551.650840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.650840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.294150 (E_RNA) where: Base-Base interactions energy: -371.039 where: short stacking energy: -177.815 Base-Backbone interact. energy: 0.128 local terms energy: -188.383167 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -506.211375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.211375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.421744 (E_RNA) where: Base-Base interactions energy: -326.148 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.828 local terms energy: -179.445741 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -42.680 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: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -529.760381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.760381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.134175 (E_RNA) where: Base-Base interactions energy: -340.821 where: short stacking energy: -156.175 Base-Backbone interact. energy: 0.056 local terms energy: -189.369116 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -499.361340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.361340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.621617 (E_RNA) where: Base-Base interactions energy: -325.147 where: short stacking energy: -147.708 Base-Backbone interact. energy: 2.349 local terms energy: -176.824359 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -39.757 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: 13 Temperature: 1.150000 Total energy: -444.253281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.253281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.417326 (E_RNA) where: Base-Base interactions energy: -269.663 where: short stacking energy: -142.334 Base-Backbone interact. energy: -0.313 local terms energy: -174.440970 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -394.381282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.381282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.740247 (E_RNA) where: Base-Base interactions energy: -244.169 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.877 local terms energy: -149.694391 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -390.092034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.092034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.956402 (E_RNA) where: Base-Base interactions energy: -261.413 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.945 local terms energy: -128.598368 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -19.720 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: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -350.658728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.658728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.887380 (E_RNA) where: Base-Base interactions energy: -211.860 where: short stacking energy: -105.219 Base-Backbone interact. energy: -0.466 local terms energy: -138.561700 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -23.801 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: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -372.536944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.536944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.781184 (E_RNA) where: Base-Base interactions energy: -241.890 where: short stacking energy: -107.835 Base-Backbone interact. energy: -0.507 local terms energy: -130.383939 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -25.255 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: 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -576.888259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.888259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980434 (E_RNA) where: Base-Base interactions energy: -384.756 where: short stacking energy: -184.654 Base-Backbone interact. energy: -1.042 local terms energy: -198.182538 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -54.868 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -525.335700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.335700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.455001 (E_RNA) where: Base-Base interactions energy: -336.251 where: short stacking energy: -175.382 Base-Backbone interact. energy: -0.205 local terms energy: -188.999486 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -513.873281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.873281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.040991 (E_RNA) where: Base-Base interactions energy: -328.932 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.060 local terms energy: -185.049229 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -455.186039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.186039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.287282 (E_RNA) where: Base-Base interactions energy: -293.923 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.703 local terms energy: -160.661058 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -29.304 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: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -445.579139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.579139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.758702 (E_RNA) where: Base-Base interactions energy: -278.507 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.907 local terms energy: -166.344210 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -29.585 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: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -411.009060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.009060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.037205 (E_RNA) where: Base-Base interactions energy: -275.516 where: short stacking energy: -138.709 Base-Backbone interact. energy: 4.718 local terms energy: -140.239138 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -36.765 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -444.669526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.669526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.047941 (E_RNA) where: Base-Base interactions energy: -298.096 where: short stacking energy: -130.464 Base-Backbone interact. energy: -0.798 local terms energy: -146.154823 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -29.507 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: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -384.121356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.121356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.301752 (E_RNA) where: Base-Base interactions energy: -236.878 where: short stacking energy: -108.544 Base-Backbone interact. energy: -0.254 local terms energy: -147.169976 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -20.261 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: 14 Temperature: 1.350000 Total energy: -367.692400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.692400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.608545 (E_RNA) where: Base-Base interactions energy: -212.150 where: short stacking energy: -115.819 Base-Backbone interact. energy: -0.948 local terms energy: -155.510361 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -588.980307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140720 (E_RNA) where: Base-Base interactions energy: -387.417 where: short stacking energy: -185.209 Base-Backbone interact. energy: 0.819 local terms energy: -209.542980 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -556.174081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.174081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.300114 (E_RNA) where: Base-Base interactions energy: -361.587 where: short stacking energy: -174.942 Base-Backbone interact. energy: 0.716 local terms energy: -195.429096 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -474.372267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.372267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.700390 (E_RNA) where: Base-Base interactions energy: -293.883 where: short stacking energy: -146.581 Base-Backbone interact. energy: -0.804 local terms energy: -180.012959 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -466.278862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.278862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.338032 (E_RNA) where: Base-Base interactions energy: -300.065 where: short stacking energy: -143.701 Base-Backbone interact. energy: -1.430 local terms energy: -164.842457 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -37.195 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: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -475.178879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.178879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.217004 (E_RNA) where: Base-Base interactions energy: -314.493 where: short stacking energy: -153.595 Base-Backbone interact. energy: 0.619 local terms energy: -162.343645 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -402.685436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.685436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.360687 (E_RNA) where: Base-Base interactions energy: -257.172 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.349 local terms energy: -145.839600 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -431.022629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.022629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.804000 (E_RNA) where: Base-Base interactions energy: -277.845 where: short stacking energy: -124.958 Base-Backbone interact. energy: -1.251 local terms energy: -152.707688 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -333.026214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.026214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.268466 (E_RNA) where: Base-Base interactions energy: -190.907 where: short stacking energy: -81.849 Base-Backbone interact. energy: -0.074 local terms energy: -142.287772 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -338.576793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.576793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.796773 (E_RNA) where: Base-Base interactions energy: -208.455 where: short stacking energy: -98.179 Base-Backbone interact. energy: -0.291 local terms energy: -130.050395 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -568.433307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.433307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.502084 (E_RNA) where: Base-Base interactions energy: -374.173 where: short stacking energy: -181.229 Base-Backbone interact. energy: -0.121 local terms energy: -202.208659 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -561.738286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.738286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.010929 (E_RNA) where: Base-Base interactions energy: -375.338 where: short stacking energy: -185.823 Base-Backbone interact. energy: 0.135 local terms energy: -186.807661 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -47.162 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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -484.427324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.427324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.906013 (E_RNA) where: Base-Base interactions energy: -305.833 where: short stacking energy: -153.606 Base-Backbone interact. energy: 0.550 local terms energy: -179.622337 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -479.898348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.898348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.084416 (E_RNA) where: Base-Base interactions energy: -304.538 where: short stacking energy: -157.556 Base-Backbone interact. energy: 0.208 local terms energy: -175.754377 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -471.482678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.482678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.734376 (E_RNA) where: Base-Base interactions energy: -306.471 where: short stacking energy: -150.282 Base-Backbone interact. energy: 1.082 local terms energy: -166.345063 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -445.683022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.683022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.845447 (E_RNA) where: Base-Base interactions energy: -280.261 where: short stacking energy: -119.007 Base-Backbone interact. energy: -0.790 local terms energy: -164.794112 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -391.908048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.908048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.093189 (E_RNA) where: Base-Base interactions energy: -241.826 where: short stacking energy: -109.578 Base-Backbone interact. energy: -0.319 local terms energy: -149.947994 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -25.285 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: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -383.882543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.882543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.130974 (E_RNA) where: Base-Base interactions energy: -234.453 where: short stacking energy: -117.007 Base-Backbone interact. energy: -0.345 local terms energy: -149.332406 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -337.542480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.542480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.591063 (E_RNA) where: Base-Base interactions energy: -207.606 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.246 local terms energy: -129.738819 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -18.932 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: 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: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -574.494517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.547675 (E_RNA) where: Base-Base interactions energy: -372.179 where: short stacking energy: -181.319 Base-Backbone interact. energy: -0.538 local terms energy: -201.830001 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -52.456 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -550.315599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.315599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.653996 (E_RNA) where: Base-Base interactions energy: -356.386 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.095 local terms energy: -202.172324 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -500.947213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.947213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.226168 (E_RNA) where: Base-Base interactions energy: -321.743 where: short stacking energy: -140.888 Base-Backbone interact. energy: 0.958 local terms energy: -180.441594 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -482.382789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.382789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.685623 (E_RNA) where: Base-Base interactions energy: -314.374 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.590 local terms energy: -167.721360 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -31.777 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: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -457.147155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.147155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.525361 (E_RNA) where: Base-Base interactions energy: -289.911 where: short stacking energy: -118.518 Base-Backbone interact. energy: -0.686 local terms energy: -166.928597 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -33.414 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: 17 Temperature: 1.200000 Total energy: -402.794959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.794959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.031508 (E_RNA) where: Base-Base interactions energy: -261.523 where: short stacking energy: -126.403 Base-Backbone interact. energy: -0.305 local terms energy: -141.203971 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -399.422640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.422640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.716188 (E_RNA) where: Base-Base interactions energy: -257.207 where: short stacking energy: -139.065 Base-Backbone interact. energy: 0.486 local terms energy: -142.995521 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -378.738229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.738229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.840576 (E_RNA) where: Base-Base interactions energy: -224.608 where: short stacking energy: -104.700 Base-Backbone interact. energy: -0.292 local terms energy: -153.940400 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -364.432511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.432511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.678183 (E_RNA) where: Base-Base interactions energy: -237.863 where: short stacking energy: -114.325 Base-Backbone interact. energy: -1.153 local terms energy: -125.662492 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -570.166653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.166653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733019 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -184.081 Base-Backbone interact. energy: -0.370 local terms energy: -193.621391 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -567.231877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.231877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.545420 (E_RNA) where: Base-Base interactions energy: -365.028 where: short stacking energy: -182.096 Base-Backbone interact. energy: -0.524 local terms energy: -209.994189 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -58.536 Dist. restrs. and SS energy: 8.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -484.147116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.147116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.178153 (E_RNA) where: Base-Base interactions energy: -293.814 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.198 local terms energy: -190.166886 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -510.759645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.759645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.304110 (E_RNA) where: Base-Base interactions energy: -352.461 where: short stacking energy: -154.909 Base-Backbone interact. energy: 0.220 local terms energy: -159.063290 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -33.660 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: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -445.484033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.484033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.895723 (E_RNA) where: Base-Base interactions energy: -275.734 where: short stacking energy: -137.516 Base-Backbone interact. energy: -0.233 local terms energy: -169.929484 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -429.508072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.508072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.683854 (E_RNA) where: Base-Base interactions energy: -293.332 where: short stacking energy: -123.833 Base-Backbone interact. energy: -0.313 local terms energy: -136.038883 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -29.259 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: 18 Temperature: 1.250000 Total energy: -379.379236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.379236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.606884 (E_RNA) where: Base-Base interactions energy: -219.876 where: short stacking energy: -99.967 Base-Backbone interact. energy: -0.579 local terms energy: -159.151866 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -23.463 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: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -323.207624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.207624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.191215 (E_RNA) where: Base-Base interactions energy: -190.603 where: short stacking energy: -84.713 Base-Backbone interact. energy: 0.849 local terms energy: -134.436356 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -9.449 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: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -322.759223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.759223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.024236 (E_RNA) where: Base-Base interactions energy: -211.739 where: short stacking energy: -103.695 Base-Backbone interact. energy: -0.910 local terms energy: -110.375584 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -14.377 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: 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: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -563.493048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.493048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.612572 (E_RNA) where: Base-Base interactions energy: -363.405 where: short stacking energy: -170.526 Base-Backbone interact. energy: -1.998 local terms energy: -198.209664 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -47.435 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: 19 Temperature: 1.000000 Total energy: -548.150920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.150920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963813 (E_RNA) where: Base-Base interactions energy: -366.364 where: short stacking energy: -186.220 Base-Backbone interact. energy: -0.497 local terms energy: -188.103515 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 6.813 (S_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: 19 Temperature: 1.050000 Total energy: -523.908745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.908745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.404706 (E_RNA) where: Base-Base interactions energy: -365.481 where: short stacking energy: -169.294 Base-Backbone interact. energy: 7.978 local terms energy: -166.901503 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -41.281 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: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -477.193609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.193609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.199304 (E_RNA) where: Base-Base interactions energy: -305.005 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.128 local terms energy: -172.066600 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -40.857 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: 19 Temperature: 1.150000 Total energy: -455.269437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.269437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.646231 (E_RNA) where: Base-Base interactions energy: -293.242 where: short stacking energy: -131.318 Base-Backbone interact. energy: -0.320 local terms energy: -162.084267 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -423.122074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.122074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.367717 (E_RNA) where: Base-Base interactions energy: -290.892 where: short stacking energy: -132.819 Base-Backbone interact. energy: 3.826 local terms energy: -136.301220 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -28.839 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -366.658726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.658726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.942797 (E_RNA) where: Base-Base interactions energy: -227.963 where: short stacking energy: -102.691 Base-Backbone interact. energy: -0.867 local terms energy: -138.113003 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -12.721 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: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -338.211971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.211971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.495528 (E_RNA) where: Base-Base interactions energy: -203.401 where: short stacking energy: -89.530 Base-Backbone interact. energy: -0.190 local terms energy: -134.904947 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -321.155541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.155541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.414505 (E_RNA) where: Base-Base interactions energy: -183.776 where: short stacking energy: -84.605 Base-Backbone interact. energy: 1.823 local terms energy: -139.460871 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -616.336479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.336479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.348697 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -199.312 Base-Backbone interact. energy: -0.170 local terms energy: -207.689967 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -566.152944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.152944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.241777 (E_RNA) where: Base-Base interactions energy: -369.217 where: short stacking energy: -181.608 Base-Backbone interact. energy: -0.366 local terms energy: -196.658937 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.377 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: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -542.291521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.291521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.505540 (E_RNA) where: Base-Base interactions energy: -345.182 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.421 local terms energy: -196.901719 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -557.358112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.358112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.058639 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -179.488 Base-Backbone interact. energy: -0.134 local terms energy: -200.224832 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: 8.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -484.413698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.413698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.753830 (E_RNA) where: Base-Base interactions energy: -309.923 where: short stacking energy: -138.263 Base-Backbone interact. energy: 1.192 local terms energy: -176.022915 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -477.440740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.440740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.467362 (E_RNA) where: Base-Base interactions energy: -307.240 where: short stacking energy: -143.370 Base-Backbone interact. energy: 1.298 local terms energy: -171.525198 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -32.028 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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -490.274728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.274728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.378459 (E_RNA) where: Base-Base interactions energy: -310.931 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.208 local terms energy: -179.238900 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -36.741 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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -393.610244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.610244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.821104 (E_RNA) where: Base-Base interactions energy: -244.116 where: short stacking energy: -125.749 Base-Backbone interact. energy: -0.501 local terms energy: -149.204402 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -351.065887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.065887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.197007 (E_RNA) where: Base-Base interactions energy: -214.547 where: short stacking energy: -97.846 Base-Backbone interact. energy: -0.434 local terms energy: -136.215720 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -20.375 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: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -335.200311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.200311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.296015 (E_RNA) where: Base-Base interactions energy: -219.282 where: short stacking energy: -107.446 Base-Backbone interact. energy: -0.716 local terms energy: -115.298776 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -11.210 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: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -619.998179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.998179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.684598 (E_RNA) where: Base-Base interactions energy: -411.840 where: short stacking energy: -194.531 Base-Backbone interact. energy: -0.714 local terms energy: -208.129845 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -54.855 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -608.458047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.458047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.617414 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -192.500 Base-Backbone interact. energy: 0.414 local terms energy: -209.576459 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -57.608 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: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -567.743715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.743715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.055195 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -187.811 Base-Backbone interact. energy: -0.045 local terms energy: -192.671334 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -562.620559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.620559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.881748 (E_RNA) where: Base-Base interactions energy: -384.553 where: short stacking energy: -194.222 Base-Backbone interact. energy: -0.101 local terms energy: -185.227546 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -60.787 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -481.255249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.255249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.730064 (E_RNA) where: Base-Base interactions energy: -312.049 where: short stacking energy: -164.231 Base-Backbone interact. energy: 0.316 local terms energy: -169.996621 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -462.522335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.522335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.571979 (E_RNA) where: Base-Base interactions energy: -301.421 where: short stacking energy: -147.222 Base-Backbone interact. energy: 0.804 local terms energy: -161.954760 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -467.876784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.876784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.695667 (E_RNA) where: Base-Base interactions energy: -299.829 where: short stacking energy: -146.228 Base-Backbone interact. energy: -0.165 local terms energy: -168.701351 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -428.730511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.730511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.758698 (E_RNA) where: Base-Base interactions energy: -273.738 where: short stacking energy: -123.461 Base-Backbone interact. energy: -1.248 local terms energy: -153.773436 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -363.054868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.054868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.230568 (E_RNA) where: Base-Base interactions energy: -213.666 where: short stacking energy: -107.130 Base-Backbone interact. energy: -1.579 local terms energy: -147.986131 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -328.232215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.232215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.687088 (E_RNA) where: Base-Base interactions energy: -203.661 where: short stacking energy: -88.985 Base-Backbone interact. energy: -1.200 local terms energy: -123.826094 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -12.132 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: 22 Temperature: 0.900000 Total energy: -615.906460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.906460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.226741 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -178.417 Base-Backbone interact. energy: -0.534 local terms energy: -204.990143 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -51.660 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: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -620.263161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.263161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.345537 (E_RNA) where: Base-Base interactions energy: -424.484 where: short stacking energy: -205.234 Base-Backbone interact. energy: 0.003 local terms energy: -195.864618 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -54.700 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -592.427035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.427035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.357303 (E_RNA) where: Base-Base interactions energy: -394.164 where: short stacking energy: -208.277 Base-Backbone interact. energy: -0.234 local terms energy: -205.959131 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -536.397005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.397005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.621407 (E_RNA) where: Base-Base interactions energy: -349.370 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.347 local terms energy: -186.903973 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -493.999439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.999439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.878675 (E_RNA) where: Base-Base interactions energy: -326.215 where: short stacking energy: -138.677 Base-Backbone interact. energy: 0.337 local terms energy: -169.000891 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -490.948649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.948649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.483448 (E_RNA) where: Base-Base interactions energy: -325.512 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.073 local terms energy: -165.898665 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -447.136222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.136222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.458942 (E_RNA) where: Base-Base interactions energy: -285.545 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.748 local terms energy: -161.165503 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -397.021517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.021517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.074557 (E_RNA) where: Base-Base interactions energy: -233.992 where: short stacking energy: -107.544 Base-Backbone interact. energy: -0.182 local terms energy: -162.900664 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -353.741549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.741549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.357851 (E_RNA) where: Base-Base interactions energy: -214.801 where: short stacking energy: -106.084 Base-Backbone interact. energy: -0.836 local terms energy: -138.720597 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -349.352449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.352449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.467687 (E_RNA) where: Base-Base interactions energy: -215.780 where: short stacking energy: -94.268 Base-Backbone interact. energy: 0.637 local terms energy: -134.324624 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -630.655674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.655674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.697678 (E_RNA) where: Base-Base interactions energy: -419.296 where: short stacking energy: -192.496 Base-Backbone interact. energy: -0.144 local terms energy: -212.257219 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -52.261 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: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -616.404441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.404441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.561959 (E_RNA) where: Base-Base interactions energy: -419.465 where: short stacking energy: -203.457 Base-Backbone interact. energy: -0.492 local terms energy: -196.605617 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -49.206 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -599.237421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.237421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.944592 (E_RNA) where: Base-Base interactions energy: -392.818 where: short stacking energy: -206.699 Base-Backbone interact. energy: -0.032 local terms energy: -214.094307 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: 7.707 (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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -530.159171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.159171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.283718 (E_RNA) where: Base-Base interactions energy: -345.303 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.175 local terms energy: -185.805395 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -526.707855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.707855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.821030 (E_RNA) where: Base-Base interactions energy: -347.250 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.262 local terms energy: -179.308948 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -481.954779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.954779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.328493 (E_RNA) where: Base-Base interactions energy: -322.079 where: short stacking energy: -142.010 Base-Backbone interact. energy: 0.072 local terms energy: -160.321352 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -30.955 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: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -436.891903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.891903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.908728 (E_RNA) where: Base-Base interactions energy: -286.962 where: short stacking energy: -133.824 Base-Backbone interact. energy: -0.496 local terms energy: -149.450837 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -362.935423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.935423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.453867 (E_RNA) where: Base-Base interactions energy: -216.834 where: short stacking energy: -108.538 Base-Backbone interact. energy: -0.433 local terms energy: -146.187224 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -377.213215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.213215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.349166 (E_RNA) where: Base-Base interactions energy: -231.378 where: short stacking energy: -116.928 Base-Backbone interact. energy: -0.337 local terms energy: -145.633554 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -376.487905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.487905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.487905 (E_RNA) where: Base-Base interactions energy: -236.137 where: short stacking energy: -121.494 Base-Backbone interact. energy: 0.318 local terms energy: -140.669405 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -23.109 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: 24 Temperature: 0.900000 Total energy: -636.717833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.717833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.956638 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -194.568 Base-Backbone interact. energy: -0.401 local terms energy: -210.238147 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -57.347 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -613.507893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.507893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.863985 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -192.185 Base-Backbone interact. energy: 2.114 local terms energy: -189.191143 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -53.338 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: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -538.414421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.414421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.515071 (E_RNA) where: Base-Base interactions energy: -351.578 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.300 local terms energy: -186.637147 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -595.242578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.242578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.625591 (E_RNA) where: Base-Base interactions energy: -396.341 where: short stacking energy: -194.298 Base-Backbone interact. energy: -0.292 local terms energy: -206.992748 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: 8.383 (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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -527.751987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.751987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830843 (E_RNA) where: Base-Base interactions energy: -343.228 where: short stacking energy: -179.254 Base-Backbone interact. energy: -0.485 local terms energy: -184.118365 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -475.909390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.909390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.943937 (E_RNA) where: Base-Base interactions energy: -315.263 where: short stacking energy: -136.532 Base-Backbone interact. energy: -0.266 local terms energy: -160.414535 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -417.974676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.974676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.130143 (E_RNA) where: Base-Base interactions energy: -258.380 where: short stacking energy: -123.768 Base-Backbone interact. energy: -0.031 local terms energy: -159.719054 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -355.594298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.594298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.620328 (E_RNA) where: Base-Base interactions energy: -212.759 where: short stacking energy: -102.627 Base-Backbone interact. energy: 0.447 local terms energy: -143.308093 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -16.738 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: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -361.696152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.696152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.857588 (E_RNA) where: Base-Base interactions energy: -222.430 where: short stacking energy: -96.418 Base-Backbone interact. energy: 5.901 local terms energy: -145.329086 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -15.844 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: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -329.786021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.786021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.928435 (E_RNA) where: Base-Base interactions energy: -195.815 where: short stacking energy: -88.746 Base-Backbone interact. energy: 0.491 local terms energy: -134.604624 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -12.428 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: 25 Temperature: 0.900000 Total energy: -638.514934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.514934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.825286 (E_RNA) where: Base-Base interactions energy: -434.796 where: short stacking energy: -195.312 Base-Backbone interact. energy: -0.140 local terms energy: -203.889499 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -54.105 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: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -638.915518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.915518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.522240 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -193.007 Base-Backbone interact. energy: -0.537 local terms energy: -209.154425 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -580.687201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.687201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.840802 (E_RNA) where: Base-Base interactions energy: -377.273 where: short stacking energy: -178.867 Base-Backbone interact. energy: -0.190 local terms energy: -203.377834 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -52.292 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: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -582.992487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.885695 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -191.367 Base-Backbone interact. energy: -0.406 local terms energy: -204.498617 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -527.754061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.754061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.876675 (E_RNA) where: Base-Base interactions energy: -353.038 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.264 local terms energy: -174.575209 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -48.541 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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -511.615142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.615142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.434054 (E_RNA) where: Base-Base interactions energy: -328.464 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.736 local terms energy: -183.234486 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -424.424658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.424658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.920243 (E_RNA) where: Base-Base interactions energy: -270.387 where: short stacking energy: -118.471 Base-Backbone interact. energy: 0.721 local terms energy: -155.254230 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -33.668 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: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -357.458614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.458614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.476466 (E_RNA) where: Base-Base interactions energy: -221.034 where: short stacking energy: -98.247 Base-Backbone interact. energy: -0.140 local terms energy: -136.301989 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -10.856 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: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -367.618550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.618550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.031286 (E_RNA) where: Base-Base interactions energy: -228.709 where: short stacking energy: -105.120 Base-Backbone interact. energy: -0.756 local terms energy: -138.566836 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -331.058291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.058291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.231636 (E_RNA) where: Base-Base interactions energy: -208.784 where: short stacking energy: -94.858 Base-Backbone interact. energy: 0.091 local terms energy: -122.537811 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -654.831266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.831266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.045507 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -200.182 Base-Backbone interact. energy: -1.186 local terms energy: -217.558073 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -60.375 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: 26 Temperature: 0.950000 Total energy: -621.533208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.533208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.432369 (E_RNA) where: Base-Base interactions energy: -415.406 where: short stacking energy: -192.239 Base-Backbone interact. energy: -0.180 local terms energy: -206.846352 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -54.027 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -583.594546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.959968 (E_RNA) where: Base-Base interactions energy: -394.862 where: short stacking energy: -186.326 Base-Backbone interact. energy: -0.192 local terms energy: -188.905887 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -51.507 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: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -589.756395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.756395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.450780 (E_RNA) where: Base-Base interactions energy: -393.727 where: short stacking energy: -200.089 Base-Backbone interact. energy: -1.746 local terms energy: -202.978541 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: 8.694 (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: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -524.349567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.349567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.995386 (E_RNA) where: Base-Base interactions energy: -342.151 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.654 local terms energy: -182.190438 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -465.842683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.842683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.169852 (E_RNA) where: Base-Base interactions energy: -313.385 where: short stacking energy: -126.901 Base-Backbone interact. energy: -0.333 local terms energy: -152.451899 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -431.651529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.651529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.052564 (E_RNA) where: Base-Base interactions energy: -274.350 where: short stacking energy: -132.020 Base-Backbone interact. energy: -0.433 local terms energy: -157.268722 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -24.930 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: 26 Temperature: 1.250000 Total energy: -356.044928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.044928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.573626 (E_RNA) where: Base-Base interactions energy: -216.776 where: short stacking energy: -95.911 Base-Backbone interact. energy: -1.263 local terms energy: -138.534213 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -361.550548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.550548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.779648 (E_RNA) where: Base-Base interactions energy: -223.918 where: short stacking energy: -101.878 Base-Backbone interact. energy: -0.397 local terms energy: -137.464492 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -17.674 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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -354.872694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.872694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.024662 (E_RNA) where: Base-Base interactions energy: -223.896 where: short stacking energy: -91.654 Base-Backbone interact. energy: -1.083 local terms energy: -130.046416 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -645.299388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.299388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.323870 (E_RNA) where: Base-Base interactions energy: -434.850 where: short stacking energy: -201.052 Base-Backbone interact. energy: -0.458 local terms energy: -210.015835 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -57.711 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: 27 Temperature: 0.950000 Total energy: -623.388984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.388984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.630216 (E_RNA) where: Base-Base interactions energy: -405.312 where: short stacking energy: -183.505 Base-Backbone interact. energy: -0.265 local terms energy: -218.053765 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -56.391 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -567.691326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.832511 (E_RNA) where: Base-Base interactions energy: -371.583 where: short stacking energy: -188.081 Base-Backbone interact. energy: -0.636 local terms energy: -195.612863 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -48.787 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: 27 Temperature: 1.050000 Total energy: -589.968476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681747 (E_RNA) where: Base-Base interactions energy: -393.373 where: short stacking energy: -197.985 Base-Backbone interact. energy: -0.038 local terms energy: -204.271543 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -514.410228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.410228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.418101 (E_RNA) where: Base-Base interactions energy: -337.818 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.249 local terms energy: -177.350986 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -488.333430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.333430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.922475 (E_RNA) where: Base-Base interactions energy: -315.564 where: short stacking energy: -155.455 Base-Backbone interact. energy: 2.746 local terms energy: -176.104643 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -436.449918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.449918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.524230 (E_RNA) where: Base-Base interactions energy: -281.386 where: short stacking energy: -143.601 Base-Backbone interact. energy: -0.238 local terms energy: -154.900162 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -387.613213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.613213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.865312 (E_RNA) where: Base-Base interactions energy: -225.715 where: short stacking energy: -112.781 Base-Backbone interact. energy: -0.990 local terms energy: -161.160204 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -33.416 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: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -335.383026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.383026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.750114 (E_RNA) where: Base-Base interactions energy: -201.801 where: short stacking energy: -90.606 Base-Backbone interact. energy: -0.731 local terms energy: -133.218428 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -332.040505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.040505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.212983 (E_RNA) where: Base-Base interactions energy: -201.479 where: short stacking energy: -103.674 Base-Backbone interact. energy: 1.244 local terms energy: -131.978539 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -3.704 tors. eta vs tors. theta energy: -13.192 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: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -638.291860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.291860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.657791 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -198.928 Base-Backbone interact. energy: -1.008 local terms energy: -196.803267 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -626.429264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.429264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.596148 (E_RNA) where: Base-Base interactions energy: -419.008 where: short stacking energy: -196.422 Base-Backbone interact. energy: -0.231 local terms energy: -207.356673 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -56.733 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -587.924247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.530614 (E_RNA) where: Base-Base interactions energy: -385.958 where: short stacking energy: -187.948 Base-Backbone interact. energy: -0.901 local terms energy: -209.671659 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -58.791 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: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -559.749499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.749499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.972740 (E_RNA) where: Base-Base interactions energy: -367.201 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.157 local terms energy: -192.615306 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -510.713703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.713703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.691985 (E_RNA) where: Base-Base interactions energy: -329.093 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.235 local terms energy: -182.364122 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -491.151162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.151162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.314413 (E_RNA) where: Base-Base interactions energy: -317.114 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.321 local terms energy: -173.879032 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -434.944435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.944435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.464331 (E_RNA) where: Base-Base interactions energy: -277.742 where: short stacking energy: -120.924 Base-Backbone interact. energy: 0.710 local terms energy: -158.431696 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -28.218 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: 28 Temperature: 1.250000 Total energy: -364.687562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.687562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.861795 (E_RNA) where: Base-Base interactions energy: -225.488 where: short stacking energy: -105.899 Base-Backbone interact. energy: 0.883 local terms energy: -140.256741 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -21.935 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: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -345.207687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.207687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.279761 (E_RNA) where: Base-Base interactions energy: -198.805 where: short stacking energy: -82.134 Base-Backbone interact. energy: -0.604 local terms energy: -145.871179 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -335.146974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.146974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.179175 (E_RNA) where: Base-Base interactions energy: -202.166 where: short stacking energy: -87.326 Base-Backbone interact. energy: -1.506 local terms energy: -131.507098 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -17.678 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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -650.544130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.544130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.752549 (E_RNA) where: Base-Base interactions energy: -440.945 where: short stacking energy: -204.350 Base-Backbone interact. energy: 0.594 local terms energy: -210.400873 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -56.959 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -608.474400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.474400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.534583 (E_RNA) where: Base-Base interactions energy: -395.108 where: short stacking energy: -186.947 Base-Backbone interact. energy: -1.030 local terms energy: -212.397315 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -51.424 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -588.730691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.730691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.112430 (E_RNA) where: Base-Base interactions energy: -385.680 where: short stacking energy: -193.154 Base-Backbone interact. energy: -0.085 local terms energy: -210.347439 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -61.678 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -570.029969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.029969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164688 (E_RNA) where: Base-Base interactions energy: -371.699 where: short stacking energy: -186.963 Base-Backbone interact. energy: 0.004 local terms energy: -198.469758 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -52.270 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: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -515.403004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.403004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.967636 (E_RNA) where: Base-Base interactions energy: -324.407 where: short stacking energy: -174.406 Base-Backbone interact. energy: -0.843 local terms energy: -190.717482 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -454.635928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.635928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.729461 (E_RNA) where: Base-Base interactions energy: -291.725 where: short stacking energy: -143.464 Base-Backbone interact. energy: 0.721 local terms energy: -163.725157 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -442.150845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.150845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.139073 (E_RNA) where: Base-Base interactions energy: -273.326 where: short stacking energy: -148.290 Base-Backbone interact. energy: -0.843 local terms energy: -168.969657 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -379.815415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.815415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.181893 (E_RNA) where: Base-Base interactions energy: -241.976 where: short stacking energy: -101.946 Base-Backbone interact. energy: 0.069 local terms energy: -138.275540 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -16.259 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: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -378.018907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.018907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.149027 (E_RNA) where: Base-Base interactions energy: -250.298 where: short stacking energy: -98.835 Base-Backbone interact. energy: -0.378 local terms energy: -127.473049 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -328.353029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.353029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.503814 (E_RNA) where: Base-Base interactions energy: -210.036 where: short stacking energy: -104.627 Base-Backbone interact. energy: -0.712 local terms energy: -117.755143 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -15.740 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: 30 Temperature: 0.900000 Total energy: -649.495937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.495937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.663857 (E_RNA) where: Base-Base interactions energy: -437.809 where: short stacking energy: -207.903 Base-Backbone interact. energy: -1.165 local terms energy: -210.689654 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -54.884 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: 30 Temperature: 0.950000 Total energy: -616.078352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.078352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.488442 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -192.694 Base-Backbone interact. energy: -0.427 local terms energy: -207.803759 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -55.751 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -587.905115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.905115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.593627 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -197.496 Base-Backbone interact. energy: -0.501 local terms energy: -204.160586 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -60.551 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -557.918869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.918869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.627905 (E_RNA) where: Base-Base interactions energy: -358.889 where: short stacking energy: -181.436 Base-Backbone interact. energy: -0.088 local terms energy: -199.651468 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.570 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: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -515.295438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.295438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.853167 (E_RNA) where: Base-Base interactions energy: -339.125 where: short stacking energy: -162.568 Base-Backbone interact. energy: 0.012 local terms energy: -176.740698 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -473.229105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.229105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.336365 (E_RNA) where: Base-Base interactions energy: -305.938 where: short stacking energy: -132.111 Base-Backbone interact. energy: -0.861 local terms energy: -166.537628 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -456.889574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.889574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.220989 (E_RNA) where: Base-Base interactions energy: -309.202 where: short stacking energy: -142.853 Base-Backbone interact. energy: -0.309 local terms energy: -147.709586 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -31.413 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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -392.102266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.102266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.444785 (E_RNA) where: Base-Base interactions energy: -257.818 where: short stacking energy: -112.477 Base-Backbone interact. energy: -1.056 local terms energy: -133.570573 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -340.349076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.349076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.653091 (E_RNA) where: Base-Base interactions energy: -189.325 where: short stacking energy: -97.607 Base-Backbone interact. energy: -0.476 local terms energy: -150.851458 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -24.752 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: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -356.202261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.202261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.636274 (E_RNA) where: Base-Base interactions energy: -223.338 where: short stacking energy: -100.321 Base-Backbone interact. energy: -0.535 local terms energy: -132.763467 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -19.796 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: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -633.450361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.450361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.552298 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -185.035 Base-Backbone interact. energy: -1.346 local terms energy: -202.165308 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -601.008941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.008941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.322295 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -207.600 Base-Backbone interact. energy: -0.345 local terms energy: -212.903259 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -63.552 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -592.620648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.620648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.511365 (E_RNA) where: Base-Base interactions energy: -406.747 where: short stacking energy: -184.935 Base-Backbone interact. energy: 0.947 local terms energy: -187.711669 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -552.580680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.580680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.580680 (E_RNA) where: Base-Base interactions energy: -366.335 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.120 local terms energy: -186.125783 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -494.969611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.969611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.048750 (E_RNA) where: Base-Base interactions energy: -310.646 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.414 local terms energy: -183.988963 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -477.633853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.633853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.700180 (E_RNA) where: Base-Base interactions energy: -305.981 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.868 local terms energy: -170.851367 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -39.041 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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -479.545512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.545512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.615833 (E_RNA) where: Base-Base interactions energy: -323.594 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.328 local terms energy: -156.694361 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -397.415452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.415452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.469614 (E_RNA) where: Base-Base interactions energy: -250.177 where: short stacking energy: -110.386 Base-Backbone interact. energy: -1.166 local terms energy: -146.126436 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -349.183206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.183206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.316138 (E_RNA) where: Base-Base interactions energy: -212.025 where: short stacking energy: -106.978 Base-Backbone interact. energy: -0.400 local terms energy: -136.890809 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -21.839 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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -349.185982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.185982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.220683 (E_RNA) where: Base-Base interactions energy: -223.755 where: short stacking energy: -103.273 Base-Backbone interact. energy: -0.292 local terms energy: -126.174026 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -608.833483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.833483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.256161 (E_RNA) where: Base-Base interactions energy: -389.403 where: short stacking energy: -215.031 Base-Backbone interact. energy: -0.133 local terms energy: -226.720365 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -65.014 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -614.807888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.807888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.043487 (E_RNA) where: Base-Base interactions energy: -409.086 where: short stacking energy: -186.165 Base-Backbone interact. energy: 0.889 local terms energy: -206.846498 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -593.426440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.426440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.869321 (E_RNA) where: Base-Base interactions energy: -409.291 where: short stacking energy: -190.055 Base-Backbone interact. energy: 0.791 local terms energy: -185.369359 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -560.342630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.342630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.585503 (E_RNA) where: Base-Base interactions energy: -372.509 where: short stacking energy: -181.888 Base-Backbone interact. energy: 0.081 local terms energy: -188.157513 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -481.420558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.420558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.790682 (E_RNA) where: Base-Base interactions energy: -299.962 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.281 local terms energy: -181.547617 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -465.589235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.589235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.647183 (E_RNA) where: Base-Base interactions energy: -295.966 where: short stacking energy: -149.534 Base-Backbone interact. energy: -0.474 local terms energy: -169.206981 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -34.213 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: 32 Temperature: 1.200000 Total energy: -491.201581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.201581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.409111 (E_RNA) where: Base-Base interactions energy: -324.704 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.362 local terms energy: -166.343024 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -368.438098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.438098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.686545 (E_RNA) where: Base-Base interactions energy: -234.678 where: short stacking energy: -107.085 Base-Backbone interact. energy: 0.756 local terms energy: -134.764391 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -12.661 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -352.725337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.725337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.168175 (E_RNA) where: Base-Base interactions energy: -208.822 where: short stacking energy: -105.646 Base-Backbone interact. energy: -0.597 local terms energy: -143.749208 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -324.732614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.732614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.022474 (E_RNA) where: Base-Base interactions energy: -191.035 where: short stacking energy: -84.960 Base-Backbone interact. energy: 3.989 local terms energy: -137.975960 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -11.654 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: 33 Temperature: 0.900000 Total energy: -623.416647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.416647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.352122 (E_RNA) where: Base-Base interactions energy: -404.178 where: short stacking energy: -216.562 Base-Backbone interact. energy: -0.010 local terms energy: -227.164645 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -66.054 Dist. restrs. and SS energy: 7.935 (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: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -622.985883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.985883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.470957 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -199.526 Base-Backbone interact. energy: -0.588 local terms energy: -191.243241 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -53.419 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -582.107279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.107279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.483799 (E_RNA) where: Base-Base interactions energy: -389.272 where: short stacking energy: -187.310 Base-Backbone interact. energy: -0.702 local terms energy: -192.510106 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -53.703 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -578.748879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.748879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.049221 (E_RNA) where: Base-Base interactions energy: -385.492 where: short stacking energy: -174.563 Base-Backbone interact. energy: -0.283 local terms energy: -193.274076 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -52.971 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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -510.082419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.082419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.113247 (E_RNA) where: Base-Base interactions energy: -330.553 where: short stacking energy: -150.270 Base-Backbone interact. energy: -0.681 local terms energy: -178.878513 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -34.373 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: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -494.582396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.582396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.891830 (E_RNA) where: Base-Base interactions energy: -334.673 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.416 local terms energy: -159.803086 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -443.205753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.205753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.642489 (E_RNA) where: Base-Base interactions energy: -280.838 where: short stacking energy: -126.985 Base-Backbone interact. energy: 0.130 local terms energy: -162.934585 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -35.618 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: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -410.052843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.052843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.166095 (E_RNA) where: Base-Base interactions energy: -256.827 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.706 local terms energy: -152.632728 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -32.793 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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -365.791845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.791845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.048633 (E_RNA) where: Base-Base interactions energy: -216.400 where: short stacking energy: -92.768 Base-Backbone interact. energy: -1.102 local terms energy: -148.546709 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -17.549 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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -334.843283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.843283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.010350 (E_RNA) where: Base-Base interactions energy: -198.230 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.632 local terms energy: -136.148329 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -21.354 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: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -644.280865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.280865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.553026 (E_RNA) where: Base-Base interactions energy: -444.318 where: short stacking energy: -206.366 Base-Backbone interact. energy: -0.102 local terms energy: -200.133776 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -55.401 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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -595.438724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.438724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.935259 (E_RNA) where: Base-Base interactions energy: -396.700 where: short stacking energy: -202.418 Base-Backbone interact. energy: -0.015 local terms energy: -206.220710 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -598.027729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.027729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.174833 (E_RNA) where: Base-Base interactions energy: -399.608 where: short stacking energy: -190.631 Base-Backbone interact. energy: -0.821 local terms energy: -197.745527 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -54.664 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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -584.215529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.215529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.424923 (E_RNA) where: Base-Base interactions energy: -394.773 where: short stacking energy: -179.701 Base-Backbone interact. energy: -1.031 local terms energy: -188.620165 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -54.289 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: 34 Temperature: 1.100000 Total energy: -497.272448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.272448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.697378 (E_RNA) where: Base-Base interactions energy: -315.694 where: short stacking energy: -149.904 Base-Backbone interact. energy: 0.239 local terms energy: -182.242603 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -34.625 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: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -465.643167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.643167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.988616 (E_RNA) where: Base-Base interactions energy: -299.969 where: short stacking energy: -151.500 Base-Backbone interact. energy: 1.041 local terms energy: -167.060097 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -35.096 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: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -419.802506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.802506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.908280 (E_RNA) where: Base-Base interactions energy: -260.091 where: short stacking energy: -134.725 Base-Backbone interact. energy: -0.096 local terms energy: -159.720623 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -31.297 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: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -405.083522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.083522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.387039 (E_RNA) where: Base-Base interactions energy: -248.428 where: short stacking energy: -117.741 Base-Backbone interact. energy: 0.919 local terms energy: -157.878184 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -26.065 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: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -359.391429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.391429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.696401 (E_RNA) where: Base-Base interactions energy: -209.661 where: short stacking energy: -97.219 Base-Backbone interact. energy: -1.351 local terms energy: -148.685125 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -16.899 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: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -329.582247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.582247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.866619 (E_RNA) where: Base-Base interactions energy: -193.979 where: short stacking energy: -80.244 Base-Backbone interact. energy: 0.743 local terms energy: -136.630609 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -13.060 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: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -637.499251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.499251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.856290 (E_RNA) where: Base-Base interactions energy: -427.263 where: short stacking energy: -197.709 Base-Backbone interact. energy: -0.529 local terms energy: -210.064142 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -54.390 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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -613.542627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.542627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.581105 (E_RNA) where: Base-Base interactions energy: -398.530 where: short stacking energy: -201.709 Base-Backbone interact. energy: -0.106 local terms energy: -214.944425 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -51.808 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -581.676621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.676621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.053034 (E_RNA) where: Base-Base interactions energy: -381.031 where: short stacking energy: -197.614 Base-Backbone interact. energy: -0.119 local terms energy: -208.902442 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -590.021897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.021897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290442 (E_RNA) where: Base-Base interactions energy: -400.132 where: short stacking energy: -182.841 Base-Backbone interact. energy: -0.317 local terms energy: -189.841008 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -481.326218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.326218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.562166 (E_RNA) where: Base-Base interactions energy: -314.838 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.857 local terms energy: -165.867413 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -36.689 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: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -504.443931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.443931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.284613 (E_RNA) where: Base-Base interactions energy: -335.595 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.625 local terms energy: -169.063905 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -411.030915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.030915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.393176 (E_RNA) where: Base-Base interactions energy: -253.739 where: short stacking energy: -119.690 Base-Backbone interact. energy: -0.243 local terms energy: -157.410982 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -380.482797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.482797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.996778 (E_RNA) where: Base-Base interactions energy: -234.516 where: short stacking energy: -120.893 Base-Backbone interact. energy: 2.504 local terms energy: -148.983840 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -359.495871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.495871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.782742 (E_RNA) where: Base-Base interactions energy: -222.125 where: short stacking energy: -111.233 Base-Backbone interact. energy: 3.323 local terms energy: -140.980183 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -348.793140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.793140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.951702 (E_RNA) where: Base-Base interactions energy: -210.296 where: short stacking energy: -113.985 Base-Backbone interact. energy: -0.142 local terms energy: -138.513021 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -25.125 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: 36 Temperature: 0.900000 Total energy: -649.849365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.849365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.647560 (E_RNA) where: Base-Base interactions energy: -437.147 where: short stacking energy: -204.867 Base-Backbone interact. energy: -0.192 local terms energy: -213.309122 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -60.873 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -601.532118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.532118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.739821 (E_RNA) where: Base-Base interactions energy: -390.822 where: short stacking energy: -191.455 Base-Backbone interact. energy: -0.216 local terms energy: -210.701363 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -604.720161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.720161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.828893 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -185.646 Base-Backbone interact. energy: 0.915 local terms energy: -195.847757 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -56.790 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -587.649782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.649782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.538157 (E_RNA) where: Base-Base interactions energy: -382.846 where: short stacking energy: -198.431 Base-Backbone interact. energy: -0.011 local terms energy: -213.680934 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -64.754 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -523.062232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.062232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.424995 (E_RNA) where: Base-Base interactions energy: -333.616 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.808 local terms energy: -189.000390 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -457.351983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.351983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.904445 (E_RNA) where: Base-Base interactions energy: -301.716 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.587 local terms energy: -155.600868 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -38.230 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: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -428.921537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.921537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.207258 (E_RNA) where: Base-Base interactions energy: -269.267 where: short stacking energy: -142.967 Base-Backbone interact. energy: 0.178 local terms energy: -160.118014 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -376.431934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.431934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.463658 (E_RNA) where: Base-Base interactions energy: -240.934 where: short stacking energy: -115.268 Base-Backbone interact. energy: 4.041 local terms energy: -139.571171 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -330.659956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.659956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.950553 (E_RNA) where: Base-Base interactions energy: -209.229 where: short stacking energy: -79.157 Base-Backbone interact. energy: -0.334 local terms energy: -121.388108 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -16.391 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: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -322.694019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.694019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.968649 (E_RNA) where: Base-Base interactions energy: -195.531 where: short stacking energy: -84.259 Base-Backbone interact. energy: -0.382 local terms energy: -127.055583 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -655.336396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.336396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.828329 (E_RNA) where: Base-Base interactions energy: -454.093 where: short stacking energy: -206.508 Base-Backbone interact. energy: -0.247 local terms energy: -201.489074 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -58.420 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -617.339811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.339811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.363607 (E_RNA) where: Base-Base interactions energy: -409.837 where: short stacking energy: -178.604 Base-Backbone interact. energy: -1.176 local terms energy: -206.350946 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -588.758792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.758792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057955 (E_RNA) where: Base-Base interactions energy: -392.860 where: short stacking energy: -182.089 Base-Backbone interact. energy: -0.641 local terms energy: -195.556220 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -581.362093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.362093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184002 (E_RNA) where: Base-Base interactions energy: -387.318 where: short stacking energy: -208.061 Base-Backbone interact. energy: -0.388 local terms energy: -200.477327 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -62.545 Dist. restrs. and SS energy: 6.822 (S_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: 37 Temperature: 1.100000 Total energy: -479.396945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.396945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.477625 (E_RNA) where: Base-Base interactions energy: -296.489 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.259 local terms energy: -182.730122 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -437.022875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.022875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.099938 (E_RNA) where: Base-Base interactions energy: -272.195 where: short stacking energy: -125.926 Base-Backbone interact. energy: -0.889 local terms energy: -165.016604 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -18.998 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: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -446.846598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.846598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.503315 (E_RNA) where: Base-Base interactions energy: -280.657 where: short stacking energy: -135.292 Base-Backbone interact. energy: 0.546 local terms energy: -167.392628 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -395.340653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.340653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.203804 (E_RNA) where: Base-Base interactions energy: -254.457 where: short stacking energy: -132.153 Base-Backbone interact. energy: -1.065 local terms energy: -140.682565 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -367.733993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.733993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.828090 (E_RNA) where: Base-Base interactions energy: -222.556 where: short stacking energy: -103.687 Base-Backbone interact. energy: -0.328 local terms energy: -144.944073 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -28.320 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: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -330.958035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.958035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.226063 (E_RNA) where: Base-Base interactions energy: -210.237 where: short stacking energy: -102.810 Base-Backbone interact. energy: 4.780 local terms energy: -125.769094 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -21.958 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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -656.154258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.154258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.440559 (E_RNA) where: Base-Base interactions energy: -447.989 where: short stacking energy: -206.956 Base-Backbone interact. energy: -1.153 local terms energy: -207.298872 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -52.995 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: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -611.893493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.893493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.770687 (E_RNA) where: Base-Base interactions energy: -403.728 where: short stacking energy: -180.903 Base-Backbone interact. energy: -0.249 local terms energy: -208.793202 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -46.513 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: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -581.442022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.442022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.885640 (E_RNA) where: Base-Base interactions energy: -379.303 where: short stacking energy: -188.509 Base-Backbone interact. energy: -0.002 local terms energy: -210.580437 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 8.444 (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: 38 Temperature: 1.050000 Total energy: -611.155845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.155845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.273321 (E_RNA) where: Base-Base interactions energy: -418.749 where: short stacking energy: -183.196 Base-Backbone interact. energy: -1.634 local terms energy: -190.890135 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -474.557048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.557048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.661837 (E_RNA) where: Base-Base interactions energy: -298.535 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.573 local terms energy: -175.553428 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -36.884 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: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -459.426444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.426444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.532538 (E_RNA) where: Base-Base interactions energy: -276.077 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.057 local terms energy: -183.398080 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -45.463 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: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -470.263643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.294518 (E_RNA) where: Base-Base interactions energy: -306.141 where: short stacking energy: -145.635 Base-Backbone interact. energy: -0.719 local terms energy: -163.435260 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -399.425413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.425413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.627110 (E_RNA) where: Base-Base interactions energy: -263.631 where: short stacking energy: -118.727 Base-Backbone interact. energy: -0.064 local terms energy: -135.931842 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -340.199184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.199184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.285862 (E_RNA) where: Base-Base interactions energy: -212.100 where: short stacking energy: -109.486 Base-Backbone interact. energy: -0.926 local terms energy: -127.259672 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -17.723 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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -322.283100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.283100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.276590 (E_RNA) where: Base-Base interactions energy: -194.193 where: short stacking energy: -83.879 Base-Backbone interact. energy: -0.569 local terms energy: -128.515468 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -653.677679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.677679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.762992 (E_RNA) where: Base-Base interactions energy: -449.413 where: short stacking energy: -209.996 Base-Backbone interact. energy: -1.073 local terms energy: -203.276444 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -52.879 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: 39 Temperature: 0.950000 Total energy: -597.417521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.592886 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -200.756 Base-Backbone interact. energy: 0.609 local terms energy: -212.241427 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -601.890072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.890072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.204813 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -189.265 Base-Backbone interact. energy: -0.649 local terms energy: -185.003991 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -613.480142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.480142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.794384 (E_RNA) where: Base-Base interactions energy: -411.961 where: short stacking energy: -179.642 Base-Backbone interact. energy: -0.745 local terms energy: -201.087876 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -469.411969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.411969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.902351 (E_RNA) where: Base-Base interactions energy: -277.343 where: short stacking energy: -130.207 Base-Backbone interact. energy: -0.885 local terms energy: -191.674467 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -448.994227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.994227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.015107 (E_RNA) where: Base-Base interactions energy: -288.775 where: short stacking energy: -133.860 Base-Backbone interact. energy: 0.362 local terms energy: -161.601796 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -435.971767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.971767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.445678 (E_RNA) where: Base-Base interactions energy: -255.669 where: short stacking energy: -133.382 Base-Backbone interact. energy: -0.506 local terms energy: -180.270297 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -374.767974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.767974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.068043 (E_RNA) where: Base-Base interactions energy: -217.852 where: short stacking energy: -111.985 Base-Backbone interact. energy: -0.637 local terms energy: -156.578842 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -361.383485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.383485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.716769 (E_RNA) where: Base-Base interactions energy: -217.348 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.690 local terms energy: -143.677976 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -21.738 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: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -321.194196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.194196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.353499 (E_RNA) where: Base-Base interactions energy: -204.028 where: short stacking energy: -102.972 Base-Backbone interact. energy: 0.355 local terms energy: -117.680815 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -16.833 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: 40 Temperature: 0.900000 Total energy: -654.271284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.271284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.760502 (E_RNA) where: Base-Base interactions energy: -451.552 where: short stacking energy: -209.034 Base-Backbone interact. energy: -1.082 local terms energy: -202.125711 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -51.186 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: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -585.312980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.312980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.912684 (E_RNA) where: Base-Base interactions energy: -386.916 where: short stacking energy: -198.759 Base-Backbone interact. energy: -0.251 local terms energy: -205.745648 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. 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: -620.265521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.265521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.357625 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -192.912 Base-Backbone interact. energy: 3.729 local terms energy: -198.109471 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -564.750442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.750442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.103458 (E_RNA) where: Base-Base interactions energy: -384.903 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.756 local terms energy: -179.445021 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -495.235546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.235546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.470019 (E_RNA) where: Base-Base interactions energy: -324.103 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.927 local terms energy: -170.439727 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -452.127408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.127408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.040647 (E_RNA) where: Base-Base interactions energy: -278.729 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.085 local terms energy: -174.226167 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -451.339546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.339546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.544290 (E_RNA) where: Base-Base interactions energy: -292.527 where: short stacking energy: -130.140 Base-Backbone interact. energy: -0.301 local terms energy: -158.716584 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -377.430211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.430211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.613424 (E_RNA) where: Base-Base interactions energy: -251.156 where: short stacking energy: -128.336 Base-Backbone interact. energy: -2.039 local terms energy: -124.418964 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -340.274741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.274741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.498709 (E_RNA) where: Base-Base interactions energy: -195.252 where: short stacking energy: -101.306 Base-Backbone interact. energy: 0.099 local terms energy: -145.345869 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -20.632 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: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -341.308143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.308143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.445528 (E_RNA) where: Base-Base interactions energy: -216.203 where: short stacking energy: -84.814 Base-Backbone interact. energy: -0.412 local terms energy: -124.830455 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -11.399 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: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -637.839804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.839804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.008976 (E_RNA) where: Base-Base interactions energy: -445.240 where: short stacking energy: -199.745 Base-Backbone interact. energy: 0.053 local terms energy: -192.822220 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -53.057 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: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -595.716463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.716463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.234620 (E_RNA) where: Base-Base interactions energy: -393.503 where: short stacking energy: -205.821 Base-Backbone interact. energy: -0.030 local terms energy: -210.702354 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -621.269112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.269112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.760443 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -179.715 Base-Backbone interact. energy: -0.663 local terms energy: -195.790408 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -572.286293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.848165 (E_RNA) where: Base-Base interactions energy: -380.774 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.093 local terms energy: -191.981362 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -506.033754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.033754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.440918 (E_RNA) where: Base-Base interactions energy: -324.528 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.330 local terms energy: -181.582957 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -42.743 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: 41 Temperature: 1.150000 Total energy: -467.868465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.868465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.160218 (E_RNA) where: Base-Base interactions energy: -295.443 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.266 local terms energy: -173.451118 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -470.884031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.884031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.586925 (E_RNA) where: Base-Base interactions energy: -312.390 where: short stacking energy: -126.473 Base-Backbone interact. energy: -0.191 local terms energy: -159.006558 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -385.314290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.314290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.536618 (E_RNA) where: Base-Base interactions energy: -231.443 where: short stacking energy: -118.308 Base-Backbone interact. energy: 0.187 local terms energy: -154.280503 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -350.941429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.941429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.102641 (E_RNA) where: Base-Base interactions energy: -205.784 where: short stacking energy: -98.993 Base-Backbone interact. energy: -0.520 local terms energy: -144.798069 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -20.262 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: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -335.542237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.542237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.894225 (E_RNA) where: Base-Base interactions energy: -191.363 where: short stacking energy: -94.925 Base-Backbone interact. energy: -0.436 local terms energy: -144.095649 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -19.693 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: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -603.801826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.801826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.038966 (E_RNA) where: Base-Base interactions energy: -404.178 where: short stacking energy: -211.214 Base-Backbone interact. energy: -0.247 local terms energy: -206.613408 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -63.943 Dist. restrs. and SS energy: 7.237 (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: 42 Temperature: 0.950000 Total energy: -635.792467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.792467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.960880 (E_RNA) where: Base-Base interactions energy: -433.394 where: short stacking energy: -195.344 Base-Backbone interact. energy: -1.923 local terms energy: -200.643131 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -636.740967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.740967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.325824 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -204.018 Base-Backbone interact. energy: -0.689 local terms energy: -201.408874 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -53.177 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -577.855764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.855764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044983 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -182.511 Base-Backbone interact. energy: 0.575 local terms energy: -182.374076 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -513.464298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.464298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.108190 (E_RNA) where: Base-Base interactions energy: -342.409 where: short stacking energy: -159.013 Base-Backbone interact. energy: 0.556 local terms energy: -172.255786 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -456.950680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.950680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.514458 (E_RNA) where: Base-Base interactions energy: -299.508 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.933 local terms energy: -157.073601 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -476.398526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.398526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.475203 (E_RNA) where: Base-Base interactions energy: -315.702 where: short stacking energy: -139.769 Base-Backbone interact. energy: -0.376 local terms energy: -160.396801 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -34.138 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: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -410.819086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.819086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.340290 (E_RNA) where: Base-Base interactions energy: -259.850 where: short stacking energy: -116.897 Base-Backbone interact. energy: -2.023 local terms energy: -149.467287 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -21.588 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: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -349.816346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.816346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.926931 (E_RNA) where: Base-Base interactions energy: -216.433 where: short stacking energy: -111.120 Base-Backbone interact. energy: 7.319 local terms energy: -140.812353 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -21.275 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: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -331.246218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.246218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.370270 (E_RNA) where: Base-Base interactions energy: -197.573 where: short stacking energy: -92.569 Base-Backbone interact. energy: -1.408 local terms energy: -132.389505 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -15.813 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: 43 Temperature: 0.900000 Total energy: -596.720836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.720836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.278066 (E_RNA) where: Base-Base interactions energy: -401.686 where: short stacking energy: -197.092 Base-Backbone interact. energy: 1.825 local terms energy: -204.417170 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -644.542077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.542077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.614924 (E_RNA) where: Base-Base interactions energy: -446.975 where: short stacking energy: -205.409 Base-Backbone interact. energy: -0.685 local terms energy: -196.955339 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -623.264602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.264602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.387555 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -184.972 Base-Backbone interact. energy: -0.702 local terms energy: -196.985367 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -54.342 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -595.370394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.370394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491732 (E_RNA) where: Base-Base interactions energy: -395.362 where: short stacking energy: -180.230 Base-Backbone interact. energy: -0.948 local terms energy: -199.181349 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -51.866 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: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -499.410414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.410414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.766135 (E_RNA) where: Base-Base interactions energy: -330.444 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.770 local terms energy: -168.552227 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -474.644784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.644784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.155491 (E_RNA) where: Base-Base interactions energy: -324.896 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.375 local terms energy: -149.885158 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -41.163 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -450.800363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.800363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.086891 (E_RNA) where: Base-Base interactions energy: -289.928 where: short stacking energy: -127.503 Base-Backbone interact. energy: -0.532 local terms energy: -160.626925 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -383.091803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.091803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.579194 (E_RNA) where: Base-Base interactions energy: -244.183 where: short stacking energy: -116.149 Base-Backbone interact. energy: -0.945 local terms energy: -138.451018 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -369.888386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.888386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.030881 (E_RNA) where: Base-Base interactions energy: -222.795 where: short stacking energy: -105.629 Base-Backbone interact. energy: -0.856 local terms energy: -146.379400 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -341.554726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.554726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.666948 (E_RNA) where: Base-Base interactions energy: -208.547 where: short stacking energy: -97.588 Base-Backbone interact. energy: -0.972 local terms energy: -132.148220 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -653.825958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.825958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.859355 (E_RNA) where: Base-Base interactions energy: -454.776 where: short stacking energy: -204.571 Base-Backbone interact. energy: 0.508 local terms energy: -199.591312 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -582.034239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.034239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.165368 (E_RNA) where: Base-Base interactions energy: -388.627 where: short stacking energy: -199.605 Base-Backbone interact. energy: -0.111 local terms energy: -200.427360 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -622.618436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.618436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.982633 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -195.112 Base-Backbone interact. energy: -1.851 local terms energy: -207.835651 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -558.521761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.521761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.848328 (E_RNA) where: Base-Base interactions energy: -370.459 where: short stacking energy: -173.456 Base-Backbone interact. energy: -0.246 local terms energy: -188.143057 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -508.171414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.171414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.340118 (E_RNA) where: Base-Base interactions energy: -320.995 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.090 local terms energy: -187.255819 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -463.543692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.543692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.703141 (E_RNA) where: Base-Base interactions energy: -310.293 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.055 local terms energy: -153.354754 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -466.751742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.751742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.116377 (E_RNA) where: Base-Base interactions energy: -300.723 where: short stacking energy: -149.582 Base-Backbone interact. energy: 0.036 local terms energy: -166.429394 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -357.973703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.973703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.023041 (E_RNA) where: Base-Base interactions energy: -212.376 where: short stacking energy: -109.926 Base-Backbone interact. energy: -0.028 local terms energy: -145.619743 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -21.682 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: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -366.801330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.801330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.020508 (E_RNA) where: Base-Base interactions energy: -234.302 where: short stacking energy: -120.984 Base-Backbone interact. energy: -1.935 local terms energy: -130.783272 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -25.476 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: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -313.034539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.034539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.163097 (E_RNA) where: Base-Base interactions energy: -188.678 where: short stacking energy: -83.105 Base-Backbone interact. energy: 0.311 local terms energy: -124.797033 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -645.800647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.800647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.891992 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -204.176 Base-Backbone interact. energy: -0.347 local terms energy: -203.917265 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -633.469624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.469624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.049850 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -188.248 Base-Backbone interact. energy: -1.431 local terms energy: -202.490269 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -45.893 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -582.284319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.284319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.201602 (E_RNA) where: Base-Base interactions energy: -395.846 where: short stacking energy: -205.009 Base-Backbone interact. energy: 0.439 local terms energy: -194.794139 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -56.051 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -536.804495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.804495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.593239 (E_RNA) where: Base-Base interactions energy: -350.671 where: short stacking energy: -173.778 Base-Backbone interact. energy: 0.268 local terms energy: -187.190162 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -469.860199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.860199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.578702 (E_RNA) where: Base-Base interactions energy: -313.477 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.449 local terms energy: -156.652924 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -475.258957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.258957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.311231 (E_RNA) where: Base-Base interactions energy: -305.319 where: short stacking energy: -142.734 Base-Backbone interact. energy: -0.986 local terms energy: -169.005937 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -39.665 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: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -452.054367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.054367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.351265 (E_RNA) where: Base-Base interactions energy: -299.922 where: short stacking energy: -129.703 Base-Backbone interact. energy: -0.564 local terms energy: -151.865228 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -414.734411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.734411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.097201 (E_RNA) where: Base-Base interactions energy: -253.783 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.392 local terms energy: -160.921826 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -344.767094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.767094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.358407 (E_RNA) where: Base-Base interactions energy: -208.408 where: short stacking energy: -98.323 Base-Backbone interact. energy: -0.471 local terms energy: -136.480226 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -333.638380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.638380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.891224 (E_RNA) where: Base-Base interactions energy: -198.152 where: short stacking energy: -89.099 Base-Backbone interact. energy: 0.420 local terms energy: -136.159692 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -11.582 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: 46 Temperature: 0.900000 Total energy: -648.347701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.347701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.655468 (E_RNA) where: Base-Base interactions energy: -442.872 where: short stacking energy: -200.016 Base-Backbone interact. energy: -0.206 local terms energy: -205.576973 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -51.600 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: 46 Temperature: 0.950000 Total energy: -636.426679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.426679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.191403 (E_RNA) where: Base-Base interactions energy: -440.039 where: short stacking energy: -196.042 Base-Backbone interact. energy: -1.294 local terms energy: -195.859320 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -546.020705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.219202 (E_RNA) where: Base-Base interactions energy: -354.083 where: short stacking energy: -176.392 Base-Backbone interact. energy: -0.506 local terms energy: -191.630837 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -564.207802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.207802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.404742 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -178.421 Base-Backbone interact. energy: -0.788 local terms energy: -191.121070 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -508.936023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.936023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.052358 (E_RNA) where: Base-Base interactions energy: -329.278 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.072 local terms energy: -179.702261 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -45.160 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -458.658893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.658893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.862643 (E_RNA) where: Base-Base interactions energy: -291.588 where: short stacking energy: -146.285 Base-Backbone interact. energy: 0.149 local terms energy: -167.423632 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -35.193 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: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -404.699679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.699679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.813490 (E_RNA) where: Base-Base interactions energy: -251.252 where: short stacking energy: -121.409 Base-Backbone interact. energy: -0.295 local terms energy: -153.266424 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -29.122 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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -418.068265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.068265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.451781 (E_RNA) where: Base-Base interactions energy: -276.103 where: short stacking energy: -125.700 Base-Backbone interact. energy: 0.723 local terms energy: -143.072418 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -351.806297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.806297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.972076 (E_RNA) where: Base-Base interactions energy: -214.609 where: short stacking energy: -100.204 Base-Backbone interact. energy: -0.740 local terms energy: -136.623815 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -24.492 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: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -340.758346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.758346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.090868 (E_RNA) where: Base-Base interactions energy: -210.718 where: short stacking energy: -107.984 Base-Backbone interact. energy: -0.738 local terms energy: -129.634951 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -23.260 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: 47 Temperature: 0.900000 Total energy: -664.890675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.890675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.957824 (E_RNA) where: Base-Base interactions energy: -463.475 where: short stacking energy: -209.517 Base-Backbone interact. energy: -0.193 local terms energy: -201.289702 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -50.531 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: 47 Temperature: 0.950000 Total energy: -635.919979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.919979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.337383 (E_RNA) where: Base-Base interactions energy: -425.244 where: short stacking energy: -185.287 Base-Backbone interact. energy: -0.709 local terms energy: -210.383917 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -55.863 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -559.519165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.519165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.261026 (E_RNA) where: Base-Base interactions energy: -362.030 where: short stacking energy: -181.572 Base-Backbone interact. energy: -0.554 local terms energy: -197.677252 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -51.035 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -534.804606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.804606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.046288 (E_RNA) where: Base-Base interactions energy: -349.610 where: short stacking energy: -163.278 Base-Backbone interact. energy: 0.333 local terms energy: -185.769466 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -47.230 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: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -542.416793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.416793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.305383 (E_RNA) where: Base-Base interactions energy: -376.509 where: short stacking energy: -179.352 Base-Backbone interact. energy: -0.114 local terms energy: -173.682714 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 7.889 (S_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: 47 Temperature: 1.150000 Total energy: -448.165923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.165923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.056623 (E_RNA) where: Base-Base interactions energy: -278.666 where: short stacking energy: -137.243 Base-Backbone interact. energy: -1.434 local terms energy: -168.956970 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -32.283 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: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -432.475311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.475311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.733361 (E_RNA) where: Base-Base interactions energy: -274.927 where: short stacking energy: -125.228 Base-Backbone interact. energy: -0.526 local terms energy: -157.281189 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -26.236 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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -432.923044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.923044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.197113 (E_RNA) where: Base-Base interactions energy: -279.126 where: short stacking energy: -132.111 Base-Backbone interact. energy: -0.422 local terms energy: -153.649381 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -26.102 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: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -347.798288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.798288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.980180 (E_RNA) where: Base-Base interactions energy: -210.944 where: short stacking energy: -102.441 Base-Backbone interact. energy: 1.554 local terms energy: -138.590490 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -24.262 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: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -346.174693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.174693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.286704 (E_RNA) where: Base-Base interactions energy: -200.071 where: short stacking energy: -102.451 Base-Backbone interact. energy: 2.664 local terms energy: -148.879971 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -652.723358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.723358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.037472 (E_RNA) where: Base-Base interactions energy: -436.396 where: short stacking energy: -200.098 Base-Backbone interact. energy: -1.350 local terms energy: -215.291100 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -57.211 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: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -649.227389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.227389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.283090 (E_RNA) where: Base-Base interactions energy: -456.751 where: short stacking energy: -212.315 Base-Backbone interact. energy: -0.328 local terms energy: -192.203344 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -50.748 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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -558.964886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.964886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999211 (E_RNA) where: Base-Base interactions energy: -380.037 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.002 local terms energy: -178.960490 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -535.169577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.169577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.228510 (E_RNA) where: Base-Base interactions energy: -351.672 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.275 local terms energy: -183.281707 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -43.185 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: 48 Temperature: 1.100000 Total energy: -540.077747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.077747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.893671 (E_RNA) where: Base-Base interactions energy: -348.306 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.039 local terms energy: -201.548501 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -60.730 Dist. restrs. and SS energy: 9.816 (S_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: 48 Temperature: 1.150000 Total energy: -454.037447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.037447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.765254 (E_RNA) where: Base-Base interactions energy: -303.975 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.529 local terms energy: -150.261891 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -30.669 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: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -431.458008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.458008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.590508 (E_RNA) where: Base-Base interactions energy: -286.059 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.286 local terms energy: -145.245525 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -31.568 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: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -424.744103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.744103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.567447 (E_RNA) where: Base-Base interactions energy: -284.681 where: short stacking energy: -143.426 Base-Backbone interact. energy: 0.853 local terms energy: -141.739310 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -364.246490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.246490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.383343 (E_RNA) where: Base-Base interactions energy: -211.701 where: short stacking energy: -97.670 Base-Backbone interact. energy: -0.938 local terms energy: -151.744511 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -343.891922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.891922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.959985 (E_RNA) where: Base-Base interactions energy: -214.431 where: short stacking energy: -100.774 Base-Backbone interact. energy: -0.562 local terms energy: -128.966388 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -22.614 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: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -654.573591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.573591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.935827 (E_RNA) where: Base-Base interactions energy: -440.696 where: short stacking energy: -198.995 Base-Backbone interact. energy: -0.494 local terms energy: -213.746206 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -55.374 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: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -659.811717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.811717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.064284 (E_RNA) where: Base-Base interactions energy: -466.464 where: short stacking energy: -212.132 Base-Backbone interact. energy: 0.346 local terms energy: -193.946184 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -582.649332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.649332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.309235 (E_RNA) where: Base-Base interactions energy: -381.506 where: short stacking energy: -184.714 Base-Backbone interact. energy: -1.401 local terms energy: -200.401945 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -52.747 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: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -566.328767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.328767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.546987 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -178.813 Base-Backbone interact. energy: -0.039 local terms energy: -197.169045 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -540.635034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.635034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.456660 (E_RNA) where: Base-Base interactions energy: -353.045 where: short stacking energy: -175.220 Base-Backbone interact. energy: -0.284 local terms energy: -195.128065 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 7.822 (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: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -487.177528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.177528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.177528 (E_RNA) where: Base-Base interactions energy: -301.915 where: short stacking energy: -149.508 Base-Backbone interact. energy: 0.168 local terms energy: -185.430092 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -42.951 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: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -413.477674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.477674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.584894 (E_RNA) where: Base-Base interactions energy: -248.484 where: short stacking energy: -118.032 Base-Backbone interact. energy: -0.394 local terms energy: -164.706400 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -427.892711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.892711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.253761 (E_RNA) where: Base-Base interactions energy: -280.453 where: short stacking energy: -137.177 Base-Backbone interact. energy: 0.244 local terms energy: -148.045259 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -335.537097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.537097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.001450 (E_RNA) where: Base-Base interactions energy: -196.785 where: short stacking energy: -91.196 Base-Backbone interact. energy: 0.285 local terms energy: -139.501663 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -357.922630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.922630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.165560 (E_RNA) where: Base-Base interactions energy: -213.441 where: short stacking energy: -87.940 Base-Backbone interact. energy: -0.957 local terms energy: -143.766826 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -669.171293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.171293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.626535 (E_RNA) where: Base-Base interactions energy: -466.749 where: short stacking energy: -210.576 Base-Backbone interact. energy: 0.580 local terms energy: -203.458300 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -617.860971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.860971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.867702 (E_RNA) where: Base-Base interactions energy: -413.965 where: short stacking energy: -192.434 Base-Backbone interact. energy: -0.616 local terms energy: -203.286438 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -54.355 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: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -592.169351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.704745 (E_RNA) where: Base-Base interactions energy: -393.290 where: short stacking energy: -182.088 Base-Backbone interact. energy: -0.340 local terms energy: -199.074947 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -58.114 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: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -561.308240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.308240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.308240 (E_RNA) where: Base-Base interactions energy: -375.392 where: short stacking energy: -188.793 Base-Backbone interact. energy: -0.142 local terms energy: -185.773755 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -56.114 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: 50 Temperature: 1.100000 Total energy: -539.992052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.992052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.655191 (E_RNA) where: Base-Base interactions energy: -372.617 where: short stacking energy: -189.765 Base-Backbone interact. energy: -0.101 local terms energy: -175.937970 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -51.450 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: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -466.537214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.537214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.914001 (E_RNA) where: Base-Base interactions energy: -315.938 where: short stacking energy: -147.907 Base-Backbone interact. energy: 1.015 local terms energy: -151.990589 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -415.523708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.523708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.688722 (E_RNA) where: Base-Base interactions energy: -267.198 where: short stacking energy: -108.965 Base-Backbone interact. energy: -1.236 local terms energy: -147.254489 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -19.139 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: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -421.724234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.724234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.970587 (E_RNA) where: Base-Base interactions energy: -267.052 where: short stacking energy: -131.581 Base-Backbone interact. energy: 0.090 local terms energy: -155.008433 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -330.615244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.615244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.886746 (E_RNA) where: Base-Base interactions energy: -190.624 where: short stacking energy: -94.222 Base-Backbone interact. energy: 3.319 local terms energy: -143.581658 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -15.558 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: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -361.260483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.260483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.406198 (E_RNA) where: Base-Base interactions energy: -219.137 where: short stacking energy: -117.260 Base-Backbone interact. energy: -0.390 local terms energy: -141.878475 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -25.715 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: 51 Temperature: 0.900000 Total energy: -643.138446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.138446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.470397 (E_RNA) where: Base-Base interactions energy: -443.699 where: short stacking energy: -195.739 Base-Backbone interact. energy: 1.249 local terms energy: -201.020346 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -612.086302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.086302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.089975 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -191.151 Base-Backbone interact. energy: -0.349 local terms energy: -195.226453 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -571.884255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.884255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.000701 (E_RNA) where: Base-Base interactions energy: -377.663 where: short stacking energy: -185.825 Base-Backbone interact. energy: -0.425 local terms energy: -193.913322 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -51.526 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: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -584.020057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.020057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.151594 (E_RNA) where: Base-Base interactions energy: -383.433 where: short stacking energy: -183.373 Base-Backbone interact. energy: -0.057 local terms energy: -200.662253 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -550.560899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.963743 (E_RNA) where: Base-Base interactions energy: -361.675 where: short stacking energy: -182.355 Base-Backbone interact. energy: -0.170 local terms energy: -195.118523 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -499.933182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.933182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.987479 (E_RNA) where: Base-Base interactions energy: -327.390 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.556 local terms energy: -172.041299 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -32.476 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: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -482.150135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.150135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.023722 (E_RNA) where: Base-Base interactions energy: -319.924 where: short stacking energy: -169.492 Base-Backbone interact. energy: 0.234 local terms energy: -163.334039 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -39.722 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: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -413.667115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.667115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.816336 (E_RNA) where: Base-Base interactions energy: -251.827 where: short stacking energy: -120.198 Base-Backbone interact. energy: -1.213 local terms energy: -160.777085 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -26.043 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: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -333.240560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.240560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.304453 (E_RNA) where: Base-Base interactions energy: -192.542 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.712 local terms energy: -140.050179 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -18.120 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: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -346.834997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.834997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.922030 (E_RNA) where: Base-Base interactions energy: -234.919 where: short stacking energy: -95.649 Base-Backbone interact. energy: 0.147 local terms energy: -112.149150 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -11.467 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: 52 Temperature: 0.900000 Total energy: -648.362237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.362237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.471423 (E_RNA) where: Base-Base interactions energy: -445.837 where: short stacking energy: -201.770 Base-Backbone interact. energy: -0.293 local terms energy: -202.340884 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -46.133 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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -617.755507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.755507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.131308 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -186.125 Base-Backbone interact. energy: -0.316 local terms energy: -195.406090 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -49.588 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -584.687530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.687530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.282481 (E_RNA) where: Base-Base interactions energy: -375.791 where: short stacking energy: -178.443 Base-Backbone interact. energy: -0.026 local terms energy: -209.465444 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -53.680 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -542.086202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.086202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.914348 (E_RNA) where: Base-Base interactions energy: -366.262 where: short stacking energy: -162.355 Base-Backbone interact. energy: 0.478 local terms energy: -177.130547 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -554.884936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.884936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152847 (E_RNA) where: Base-Base interactions energy: -375.628 where: short stacking energy: -191.542 Base-Backbone interact. energy: -0.206 local terms energy: -186.318745 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 7.268 (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: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -521.542047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.542047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.230488 (E_RNA) where: Base-Base interactions energy: -349.194 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.187 local terms energy: -172.850091 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -476.260051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.260051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.713747 (E_RNA) where: Base-Base interactions energy: -321.361 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.244 local terms energy: -155.108395 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -42.957 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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -376.751992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.751992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.321266 (E_RNA) where: Base-Base interactions energy: -236.712 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.399 local terms energy: -140.210094 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -21.402 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: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -331.931320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.931320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.219757 (E_RNA) where: Base-Base interactions energy: -220.088 where: short stacking energy: -108.938 Base-Backbone interact. energy: 0.039 local terms energy: -112.170230 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -336.741408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.741408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.950713 (E_RNA) where: Base-Base interactions energy: -207.695 where: short stacking energy: -100.265 Base-Backbone interact. energy: 0.335 local terms energy: -129.590853 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -14.443 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: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -659.875825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.875825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.340670 (E_RNA) where: Base-Base interactions energy: -456.592 where: short stacking energy: -203.094 Base-Backbone interact. energy: -0.279 local terms energy: -203.470618 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -636.568339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.568339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.374419 (E_RNA) where: Base-Base interactions energy: -426.785 where: short stacking energy: -199.318 Base-Backbone interact. energy: 0.770 local terms energy: -211.360017 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -598.796897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.796897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.978232 (E_RNA) where: Base-Base interactions energy: -392.365 where: short stacking energy: -192.803 Base-Backbone interact. energy: -0.083 local terms energy: -206.529701 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -60.103 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: 53 Temperature: 1.050000 Total energy: -544.752914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.752914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.828026 (E_RNA) where: Base-Base interactions energy: -363.470 where: short stacking energy: -180.044 Base-Backbone interact. energy: -0.443 local terms energy: -188.915210 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -519.177147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.177147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.363103 (E_RNA) where: Base-Base interactions energy: -332.796 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.895 local terms energy: -185.672226 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -506.777678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.777678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.892962 (E_RNA) where: Base-Base interactions energy: -352.624 where: short stacking energy: -140.490 Base-Backbone interact. energy: -0.738 local terms energy: -153.530553 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -28.823 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: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -452.997804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.997804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.541323 (E_RNA) where: Base-Base interactions energy: -288.064 where: short stacking energy: -143.341 Base-Backbone interact. energy: -0.560 local terms energy: -164.917481 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -364.811832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.811832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.897844 (E_RNA) where: Base-Base interactions energy: -221.253 where: short stacking energy: -119.667 Base-Backbone interact. energy: 1.375 local terms energy: -145.019835 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -376.959237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.959237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.124339 (E_RNA) where: Base-Base interactions energy: -234.896 where: short stacking energy: -111.851 Base-Backbone interact. energy: -0.938 local terms energy: -141.290061 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -18.469 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: 53 Temperature: 1.350000 Total energy: -362.906994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.906994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.089713 (E_RNA) where: Base-Base interactions energy: -215.397 where: short stacking energy: -89.059 Base-Backbone interact. energy: -0.622 local terms energy: -147.070224 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -666.213274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.213274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.243738 (E_RNA) where: Base-Base interactions energy: -459.334 where: short stacking energy: -206.927 Base-Backbone interact. energy: 0.728 local terms energy: -207.637590 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -54.062 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: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -651.142040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.142040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.384644 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -202.740 Base-Backbone interact. energy: -0.226 local terms energy: -211.490417 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -58.155 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -594.007564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.007564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.553062 (E_RNA) where: Base-Base interactions energy: -383.995 where: short stacking energy: -185.959 Base-Backbone interact. energy: -0.229 local terms energy: -210.329153 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -572.221371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.221371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.154473 (E_RNA) where: Base-Base interactions energy: -377.430 where: short stacking energy: -189.772 Base-Backbone interact. energy: 0.177 local terms energy: -202.901791 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -56.795 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -539.863269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.863269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256674 (E_RNA) where: Base-Base interactions energy: -379.852 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.147 local terms energy: -160.257394 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -502.360487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.360487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.033362 (E_RNA) where: Base-Base interactions energy: -326.250 where: short stacking energy: -150.667 Base-Backbone interact. energy: 0.456 local terms energy: -177.239917 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -388.272615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.272615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.679464 (E_RNA) where: Base-Base interactions energy: -245.542 where: short stacking energy: -118.899 Base-Backbone interact. energy: 1.429 local terms energy: -144.566441 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -17.068 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -408.624639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.624639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.837876 (E_RNA) where: Base-Base interactions energy: -254.630 where: short stacking energy: -108.997 Base-Backbone interact. energy: 0.082 local terms energy: -154.289949 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -24.334 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: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -399.968012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.968012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.002445 (E_RNA) where: Base-Base interactions energy: -252.705 where: short stacking energy: -123.999 Base-Backbone interact. energy: -0.537 local terms energy: -146.760541 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -29.630 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: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -370.599478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.599478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.909342 (E_RNA) where: Base-Base interactions energy: -233.687 where: short stacking energy: -105.913 Base-Backbone interact. energy: -0.971 local terms energy: -136.251816 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -653.628655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.628655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.136761 (E_RNA) where: Base-Base interactions energy: -449.861 where: short stacking energy: -196.841 Base-Backbone interact. energy: -0.571 local terms energy: -203.704412 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -644.873049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.873049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.176564 (E_RNA) where: Base-Base interactions energy: -446.509 where: short stacking energy: -194.609 Base-Backbone interact. energy: -0.731 local terms energy: -197.936704 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -51.505 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -579.209924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.090101 (E_RNA) where: Base-Base interactions energy: -380.198 where: short stacking energy: -191.285 Base-Backbone interact. energy: 0.063 local terms energy: -199.954395 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -57.820 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -573.936111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.936111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.731077 (E_RNA) where: Base-Base interactions energy: -378.572 where: short stacking energy: -202.255 Base-Backbone interact. energy: 1.025 local terms energy: -204.183381 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 7.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -551.188933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.188933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.324494 (E_RNA) where: Base-Base interactions energy: -375.195 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.469 local terms energy: -175.660624 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -34.839 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: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -509.585875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.585875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.779359 (E_RNA) where: Base-Base interactions energy: -340.108 where: short stacking energy: -153.494 Base-Backbone interact. energy: 0.151 local terms energy: -169.822498 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -396.437622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.437622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.438505 (E_RNA) where: Base-Base interactions energy: -241.466 where: short stacking energy: -103.302 Base-Backbone interact. energy: -0.686 local terms energy: -154.286165 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -22.251 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: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -409.762012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.762012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.172029 (E_RNA) where: Base-Base interactions energy: -248.600 where: short stacking energy: -124.261 Base-Backbone interact. energy: 1.888 local terms energy: -163.459732 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -356.324995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.324995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.407463 (E_RNA) where: Base-Base interactions energy: -201.390 where: short stacking energy: -94.682 Base-Backbone interact. energy: -0.638 local terms energy: -154.379911 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -328.669273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.669273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.848271 (E_RNA) where: Base-Base interactions energy: -193.708 where: short stacking energy: -88.332 Base-Backbone interact. energy: -0.387 local terms energy: -134.753421 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -12.359 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: 56 Temperature: 0.900000 Total energy: -655.431593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.431593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.264649 (E_RNA) where: Base-Base interactions energy: -454.780 where: short stacking energy: -204.956 Base-Backbone interact. energy: -0.387 local terms energy: -201.098133 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -645.730726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.730726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.192596 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -204.885 Base-Backbone interact. energy: -0.398 local terms energy: -205.697457 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -58.010 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: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -567.923212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.923212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.101679 (E_RNA) where: Base-Base interactions energy: -370.403 where: short stacking energy: -184.560 Base-Backbone interact. energy: -0.430 local terms energy: -197.269142 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -564.359504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.359504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.459621 (E_RNA) where: Base-Base interactions energy: -388.129 where: short stacking energy: -175.932 Base-Backbone interact. energy: -0.938 local terms energy: -183.392542 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 8.100 (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: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -515.555868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.555868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.836724 (E_RNA) where: Base-Base interactions energy: -342.776 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.541 local terms energy: -172.519338 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -530.149880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.149880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.856493 (E_RNA) where: Base-Base interactions energy: -348.581 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.719 local terms energy: -181.556882 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -442.646524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.646524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.029031 (E_RNA) where: Base-Base interactions energy: -265.429 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.386 local terms energy: -177.214433 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -399.469264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.469264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.541647 (E_RNA) where: Base-Base interactions energy: -256.797 where: short stacking energy: -127.667 Base-Backbone interact. energy: -0.860 local terms energy: -141.884948 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -28.173 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: 56 Temperature: 1.300000 Total energy: -330.364476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.364476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.802465 (E_RNA) where: Base-Base interactions energy: -203.585 where: short stacking energy: -100.544 Base-Backbone interact. energy: -1.253 local terms energy: -125.964108 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -346.122112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.122112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.546629 (E_RNA) where: Base-Base interactions energy: -216.830 where: short stacking energy: -104.563 Base-Backbone interact. energy: -0.522 local terms energy: -129.194296 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -656.102603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.102603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.553187 (E_RNA) where: Base-Base interactions energy: -453.613 where: short stacking energy: -197.818 Base-Backbone interact. energy: -0.113 local terms energy: -202.826740 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -646.831051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.831051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.216306 (E_RNA) where: Base-Base interactions energy: -455.564 where: short stacking energy: -189.605 Base-Backbone interact. energy: -0.327 local terms energy: -191.325417 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -48.293 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: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -582.984286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.984286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.004334 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -191.084 Base-Backbone interact. energy: -0.363 local terms energy: -194.708103 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -51.336 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: 57 Temperature: 1.050000 Total energy: -552.204063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.709499 (E_RNA) where: Base-Base interactions energy: -364.104 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.660 local terms energy: -195.945303 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -504.165319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.165319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.405182 (E_RNA) where: Base-Base interactions energy: -343.791 where: short stacking energy: -138.668 Base-Backbone interact. energy: -1.282 local terms energy: -159.332059 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -31.810 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: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -537.548887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.548887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.926067 (E_RNA) where: Base-Base interactions energy: -353.659 where: short stacking energy: -181.065 Base-Backbone interact. energy: -0.289 local terms energy: -183.978283 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -448.777947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.777947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.191774 (E_RNA) where: Base-Base interactions energy: -278.729 where: short stacking energy: -125.476 Base-Backbone interact. energy: -0.342 local terms energy: -170.120749 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -403.142269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.142269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.462975 (E_RNA) where: Base-Base interactions energy: -247.231 where: short stacking energy: -120.495 Base-Backbone interact. energy: 3.718 local terms energy: -159.949927 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -368.016184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.016184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.295338 (E_RNA) where: Base-Base interactions energy: -234.711 where: short stacking energy: -117.060 Base-Backbone interact. energy: 0.411 local terms energy: -133.995506 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -26.582 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: 57 Temperature: 1.350000 Total energy: -332.987555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.987555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.282480 (E_RNA) where: Base-Base interactions energy: -200.717 where: short stacking energy: -92.986 Base-Backbone interact. energy: -0.788 local terms energy: -131.777079 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -644.220231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.220231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.267091 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -204.686 Base-Backbone interact. energy: -0.583 local terms energy: -206.201661 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -658.673764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.673764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.253489 (E_RNA) where: Base-Base interactions energy: -448.116 where: short stacking energy: -192.057 Base-Backbone interact. energy: -0.346 local terms energy: -210.790849 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -51.062 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -592.360705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.360705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.519065 (E_RNA) where: Base-Base interactions energy: -396.156 where: short stacking energy: -191.470 Base-Backbone interact. energy: -0.148 local terms energy: -203.215626 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: 7.158 (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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -579.484201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.484201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.770755 (E_RNA) where: Base-Base interactions energy: -377.821 where: short stacking energy: -190.795 Base-Backbone interact. energy: -0.778 local terms energy: -201.170967 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -521.014215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.014215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.589819 (E_RNA) where: Base-Base interactions energy: -350.150 where: short stacking energy: -141.796 Base-Backbone interact. energy: 2.395 local terms energy: -173.834911 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -526.686493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.686493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.378101 (E_RNA) where: Base-Base interactions energy: -355.159 where: short stacking energy: -147.247 Base-Backbone interact. energy: 0.126 local terms energy: -172.345343 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -41.307 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: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -432.176334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.176334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.197518 (E_RNA) where: Base-Base interactions energy: -280.478 where: short stacking energy: -134.475 Base-Backbone interact. energy: -0.641 local terms energy: -151.078231 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -29.743 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -431.241032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.241032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.710594 (E_RNA) where: Base-Base interactions energy: -278.174 where: short stacking energy: -124.163 Base-Backbone interact. energy: -0.195 local terms energy: -153.341181 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -400.809491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.809491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.905764 (E_RNA) where: Base-Base interactions energy: -244.987 where: short stacking energy: -119.830 Base-Backbone interact. energy: 3.230 local terms energy: -159.148705 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -326.623388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.623388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.872447 (E_RNA) where: Base-Base interactions energy: -211.931 where: short stacking energy: -102.012 Base-Backbone interact. energy: -0.674 local terms energy: -114.266901 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -663.598941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.598941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.162988 (E_RNA) where: Base-Base interactions energy: -450.933 where: short stacking energy: -208.090 Base-Backbone interact. energy: -0.304 local terms energy: -212.926144 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -55.602 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -645.617420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.617420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.630147 (E_RNA) where: Base-Base interactions energy: -453.250 where: short stacking energy: -205.578 Base-Backbone interact. energy: -0.366 local terms energy: -192.013960 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -52.881 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -588.045036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.045036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.998443 (E_RNA) where: Base-Base interactions energy: -397.902 where: short stacking energy: -201.847 Base-Backbone interact. energy: -0.098 local terms energy: -197.998666 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -57.859 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -563.810566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.810566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.641670 (E_RNA) where: Base-Base interactions energy: -391.608 where: short stacking energy: -176.837 Base-Backbone interact. energy: -0.272 local terms energy: -172.761310 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -521.756090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.756090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.923971 (E_RNA) where: Base-Base interactions energy: -369.551 where: short stacking energy: -152.591 Base-Backbone interact. energy: -1.109 local terms energy: -151.263878 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -32.827 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: 59 Temperature: 1.150000 Total energy: -519.522990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.522990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.252348 (E_RNA) where: Base-Base interactions energy: -342.323 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.610 local terms energy: -177.319346 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -435.036215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.036215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.226137 (E_RNA) where: Base-Base interactions energy: -273.786 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.526 local terms energy: -160.914509 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -447.080901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.080901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.283062 (E_RNA) where: Base-Base interactions energy: -292.621 where: short stacking energy: -141.923 Base-Backbone interact. energy: 0.096 local terms energy: -154.757734 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -383.814619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.814619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.347076 (E_RNA) where: Base-Base interactions energy: -242.018 where: short stacking energy: -105.274 Base-Backbone interact. energy: 2.202 local terms energy: -144.531677 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -336.954249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.954249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.986328 (E_RNA) where: Base-Base interactions energy: -211.042 where: short stacking energy: -95.224 Base-Backbone interact. energy: 0.242 local terms energy: -126.185942 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -24.441 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: 60 Temperature: 0.900000 Total energy: -662.051329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.051329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.877235 (E_RNA) where: Base-Base interactions energy: -458.287 where: short stacking energy: -209.765 Base-Backbone interact. energy: -0.050 local terms energy: -204.539671 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -51.462 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -631.870393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.870393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.085198 (E_RNA) where: Base-Base interactions energy: -434.108 where: short stacking energy: -196.377 Base-Backbone interact. energy: 0.131 local terms energy: -198.108504 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -587.610972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147951 (E_RNA) where: Base-Base interactions energy: -394.418 where: short stacking energy: -205.766 Base-Backbone interact. energy: 1.780 local terms energy: -201.509848 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -575.525815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.525815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.932153 (E_RNA) where: Base-Base interactions energy: -381.132 where: short stacking energy: -181.904 Base-Backbone interact. energy: 0.434 local terms energy: -195.233946 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -52.024 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: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -562.077975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.077975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.404686 (E_RNA) where: Base-Base interactions energy: -378.112 where: short stacking energy: -193.370 Base-Backbone interact. energy: -0.182 local terms energy: -184.110946 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -55.759 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -500.026021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.026021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.190265 (E_RNA) where: Base-Base interactions energy: -331.522 where: short stacking energy: -128.335 Base-Backbone interact. energy: 2.890 local terms energy: -171.558473 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -483.419822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.419822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.528000 (E_RNA) where: Base-Base interactions energy: -325.717 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.501 local terms energy: -157.310064 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -414.173549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.173549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.483998 (E_RNA) where: Base-Base interactions energy: -267.049 where: short stacking energy: -126.953 Base-Backbone interact. energy: 0.982 local terms energy: -148.416920 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -23.637 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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -337.806127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.806127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.115764 (E_RNA) where: Base-Base interactions energy: -204.984 where: short stacking energy: -99.140 Base-Backbone interact. energy: 2.238 local terms energy: -135.369764 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -332.520689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.520689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.627398 (E_RNA) where: Base-Base interactions energy: -213.186 where: short stacking energy: -98.096 Base-Backbone interact. energy: -0.106 local terms energy: -119.334922 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -653.127735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.127735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.554961 (E_RNA) where: Base-Base interactions energy: -450.044 where: short stacking energy: -201.831 Base-Backbone interact. energy: -0.177 local terms energy: -203.333507 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -581.438189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.438189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.219444 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -180.784 Base-Backbone interact. energy: -0.085 local terms energy: -207.759705 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -54.191 Dist. restrs. and SS energy: 7.781 (S_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: 61 Temperature: 1.000000 Total energy: -634.995195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.995195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.244339 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -192.477 Base-Backbone interact. energy: 0.492 local terms energy: -206.829041 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -52.942 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -573.494644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.598150 (E_RNA) where: Base-Base interactions energy: -379.596 where: short stacking energy: -193.399 Base-Backbone interact. energy: -0.018 local terms energy: -193.984230 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -573.723194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.723194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.793160 (E_RNA) where: Base-Base interactions energy: -380.309 where: short stacking energy: -182.962 Base-Backbone interact. energy: -0.129 local terms energy: -193.355270 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -481.537488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.537488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.038107 (E_RNA) where: Base-Base interactions energy: -332.927 where: short stacking energy: -134.252 Base-Backbone interact. energy: -1.820 local terms energy: -147.291663 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -30.231 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -435.305043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.305043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.381452 (E_RNA) where: Base-Base interactions energy: -293.042 where: short stacking energy: -121.483 Base-Backbone interact. energy: 0.387 local terms energy: -142.726956 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -372.817587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.817587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.855783 (E_RNA) where: Base-Base interactions energy: -242.220 where: short stacking energy: -115.378 Base-Backbone interact. energy: -0.162 local terms energy: -130.473062 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -374.169628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.169628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.565614 (E_RNA) where: Base-Base interactions energy: -238.313 where: short stacking energy: -104.762 Base-Backbone interact. energy: -1.004 local terms energy: -135.249011 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -22.009 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: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -341.730744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.730744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.746736 (E_RNA) where: Base-Base interactions energy: -211.070 where: short stacking energy: -113.893 Base-Backbone interact. energy: 1.338 local terms energy: -132.014493 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -653.098944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.098944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.304810 (E_RNA) where: Base-Base interactions energy: -446.317 where: short stacking energy: -199.290 Base-Backbone interact. energy: -0.102 local terms energy: -206.885776 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -56.553 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: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -585.168156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.168156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896932 (E_RNA) where: Base-Base interactions energy: -393.539 where: short stacking energy: -205.735 Base-Backbone interact. energy: -0.278 local terms energy: -199.079697 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: 7.729 (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: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -626.195948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.195948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.610762 (E_RNA) where: Base-Base interactions energy: -438.954 where: short stacking energy: -184.997 Base-Backbone interact. energy: -0.261 local terms energy: -187.395645 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -586.152415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.152415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.418483 (E_RNA) where: Base-Base interactions energy: -378.482 where: short stacking energy: -192.619 Base-Backbone interact. energy: -0.101 local terms energy: -207.835877 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -520.816957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.816957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.957259 (E_RNA) where: Base-Base interactions energy: -349.973 where: short stacking energy: -167.474 Base-Backbone interact. energy: 0.651 local terms energy: -171.635055 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -488.387108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.387108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.764361 (E_RNA) where: Base-Base interactions energy: -332.043 where: short stacking energy: -135.742 Base-Backbone interact. energy: 5.281 local terms energy: -162.002357 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -453.699601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.699601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.775697 (E_RNA) where: Base-Base interactions energy: -277.098 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.303 local terms energy: -176.374688 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -367.537749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.537749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.716681 (E_RNA) where: Base-Base interactions energy: -222.567 where: short stacking energy: -106.656 Base-Backbone interact. energy: 1.346 local terms energy: -146.495598 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -23.984 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: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -353.982580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.982580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.090187 (E_RNA) where: Base-Base interactions energy: -221.153 where: short stacking energy: -112.196 Base-Backbone interact. energy: 0.654 local terms energy: -133.591547 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -348.746060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.746060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.014492 (E_RNA) where: Base-Base interactions energy: -209.961 where: short stacking energy: -93.202 Base-Backbone interact. energy: -0.155 local terms energy: -138.898641 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -13.737 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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -657.025097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.025097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.502655 (E_RNA) where: Base-Base interactions energy: -448.946 where: short stacking energy: -204.103 Base-Backbone interact. energy: -0.185 local terms energy: -208.371494 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -53.870 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: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -641.802544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.802544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.219931 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -196.696 Base-Backbone interact. energy: 0.283 local terms energy: -203.061657 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -53.619 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -589.466516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.466516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.295686 (E_RNA) where: Base-Base interactions energy: -398.952 where: short stacking energy: -207.070 Base-Backbone interact. energy: -0.369 local terms energy: -197.974874 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -59.088 Dist. restrs. and SS energy: 7.829 (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: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -570.100942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.100942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.893765 (E_RNA) where: Base-Base interactions energy: -371.915 where: short stacking energy: -181.245 Base-Backbone interact. energy: -0.055 local terms energy: -198.924457 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -498.932348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.932348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.033586 (E_RNA) where: Base-Base interactions energy: -331.955 where: short stacking energy: -147.642 Base-Backbone interact. energy: 0.502 local terms energy: -167.580333 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -455.559873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.559873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.988920 (E_RNA) where: Base-Base interactions energy: -293.503 where: short stacking energy: -120.179 Base-Backbone interact. energy: -0.690 local terms energy: -161.795764 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -448.244786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.244786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.598710 (E_RNA) where: Base-Base interactions energy: -289.396 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.214 local terms energy: -158.988908 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -43.159 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: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -384.940373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.940373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.543430 (E_RNA) where: Base-Base interactions energy: -235.044 where: short stacking energy: -115.526 Base-Backbone interact. energy: -0.831 local terms energy: -149.668845 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -379.258595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.258595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.715748 (E_RNA) where: Base-Base interactions energy: -245.656 where: short stacking energy: -94.056 Base-Backbone interact. energy: 0.176 local terms energy: -134.236483 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -7.455 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: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -338.423327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.423327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.428303 (E_RNA) where: Base-Base interactions energy: -203.471 where: short stacking energy: -100.273 Base-Backbone interact. energy: -1.046 local terms energy: -133.911327 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -21.503 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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -655.243694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.243694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.915194 (E_RNA) where: Base-Base interactions energy: -459.909 where: short stacking energy: -207.021 Base-Backbone interact. energy: -0.171 local terms energy: -195.834665 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -55.728 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: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -648.146223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.146223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.876101 (E_RNA) where: Base-Base interactions energy: -441.947 where: short stacking energy: -194.661 Base-Backbone interact. energy: -1.457 local terms energy: -205.472730 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -588.018820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.018820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.145690 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -192.124 Base-Backbone interact. energy: -0.290 local terms energy: -196.324665 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -595.672042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.672042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.719945 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -193.231 Base-Backbone interact. energy: -0.176 local terms energy: -206.224042 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -56.766 Dist. restrs. and SS energy: 8.048 (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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -535.819093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.819093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.372648 (E_RNA) where: Base-Base interactions energy: -352.774 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.548 local terms energy: -183.051279 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -466.628868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.628868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.924466 (E_RNA) where: Base-Base interactions energy: -297.097 where: short stacking energy: -144.648 Base-Backbone interact. energy: 0.684 local terms energy: -170.511224 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -415.314829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.314829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.463576 (E_RNA) where: Base-Base interactions energy: -253.004 where: short stacking energy: -106.370 Base-Backbone interact. energy: 0.467 local terms energy: -162.926663 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -30.175 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: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -377.772767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.772767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.217659 (E_RNA) where: Base-Base interactions energy: -221.333 where: short stacking energy: -108.176 Base-Backbone interact. energy: 1.832 local terms energy: -158.716124 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -340.675585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.675585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.877581 (E_RNA) where: Base-Base interactions energy: -208.442 where: short stacking energy: -94.666 Base-Backbone interact. energy: -1.427 local terms energy: -131.009167 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -11.207 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -326.044352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.044352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.429395 (E_RNA) where: Base-Base interactions energy: -207.775 where: short stacking energy: -91.253 Base-Backbone interact. energy: -2.763 local terms energy: -115.891484 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -15.388 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: 65 Temperature: 0.900000 Total energy: -655.639845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.639845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.993295 (E_RNA) where: Base-Base interactions energy: -453.107 where: short stacking energy: -207.560 Base-Backbone interact. energy: 2.818 local terms energy: -205.704324 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -52.091 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: 65 Temperature: 0.950000 Total energy: -638.181039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.181039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.386135 (E_RNA) where: Base-Base interactions energy: -440.210 where: short stacking energy: -199.430 Base-Backbone interact. energy: -0.770 local terms energy: -197.406144 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -56.037 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: 65 Temperature: 1.000000 Total energy: -590.134717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.134717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719800 (E_RNA) where: Base-Base interactions energy: -382.146 where: short stacking energy: -193.521 Base-Backbone interact. energy: -0.049 local terms energy: -208.524395 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -55.247 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -597.511914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.511914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.556551 (E_RNA) where: Base-Base interactions energy: -408.678 where: short stacking energy: -196.505 Base-Backbone interact. energy: -0.299 local terms energy: -196.580315 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -550.629151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.629151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.853742 (E_RNA) where: Base-Base interactions energy: -367.488 where: short stacking energy: -188.187 Base-Backbone interact. energy: 1.131 local terms energy: -184.497275 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -417.733951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.733951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.011323 (E_RNA) where: Base-Base interactions energy: -258.549 where: short stacking energy: -132.809 Base-Backbone interact. energy: 0.872 local terms energy: -160.334183 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -446.114654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.114654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.253568 (E_RNA) where: Base-Base interactions energy: -283.031 where: short stacking energy: -114.004 Base-Backbone interact. energy: 0.669 local terms energy: -163.890987 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -28.803 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: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -375.382558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.382558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.424655 (E_RNA) where: Base-Base interactions energy: -224.848 where: short stacking energy: -105.955 Base-Backbone interact. energy: -0.485 local terms energy: -150.091604 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -15.250 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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -371.999566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.999566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.282378 (E_RNA) where: Base-Base interactions energy: -226.213 where: short stacking energy: -100.926 Base-Backbone interact. energy: -1.549 local terms energy: -144.521088 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -17.080 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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -337.317991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.317991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.739084 (E_RNA) where: Base-Base interactions energy: -209.754 where: short stacking energy: -103.349 Base-Backbone interact. energy: -0.210 local terms energy: -127.775403 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -655.714201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.714201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.829644 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -193.797 Base-Backbone interact. energy: -0.274 local terms energy: -214.553554 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -646.851623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.851623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.122740 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -197.499 Base-Backbone interact. energy: 1.770 local terms energy: -208.117839 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -52.196 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: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -613.804048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.804048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.633949 (E_RNA) where: Base-Base interactions energy: -400.116 where: short stacking energy: -190.302 Base-Backbone interact. energy: -0.142 local terms energy: -221.375212 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 7.830 (S_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: 66 Temperature: 1.050000 Total energy: -575.283032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.283032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.762437 (E_RNA) where: Base-Base interactions energy: -391.737 where: short stacking energy: -190.914 Base-Backbone interact. energy: -0.077 local terms energy: -183.948628 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -515.605712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.605712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.207906 (E_RNA) where: Base-Base interactions energy: -338.680 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.395 local terms energy: -177.133073 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -432.902928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.902928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.208989 (E_RNA) where: Base-Base interactions energy: -267.061 where: short stacking energy: -130.500 Base-Backbone interact. energy: -0.387 local terms energy: -165.761143 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -405.473935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.473935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.926971 (E_RNA) where: Base-Base interactions energy: -270.215 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.453 local terms energy: -135.258784 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -368.197367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.197367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.250687 (E_RNA) where: Base-Base interactions energy: -228.967 where: short stacking energy: -109.670 Base-Backbone interact. energy: -0.924 local terms energy: -138.360308 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -355.718274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.718274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.130566 (E_RNA) where: Base-Base interactions energy: -234.414 where: short stacking energy: -103.479 Base-Backbone interact. energy: -1.490 local terms energy: -120.225908 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -15.846 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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -336.830199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.830199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.149463 (E_RNA) where: Base-Base interactions energy: -201.653 where: short stacking energy: -84.114 Base-Backbone interact. energy: -0.062 local terms energy: -135.434192 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -663.484220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.484220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.641195 (E_RNA) where: Base-Base interactions energy: -458.841 where: short stacking energy: -205.465 Base-Backbone interact. energy: -0.673 local terms energy: -204.128113 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -53.661 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -630.906837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.906837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.012908 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -183.391 Base-Backbone interact. energy: -1.700 local terms energy: -207.500243 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -53.080 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -589.011929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.011929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.867170 (E_RNA) where: Base-Base interactions energy: -397.378 where: short stacking energy: -199.722 Base-Backbone interact. energy: 0.250 local terms energy: -199.739110 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -56.965 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -538.799859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.799859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.990499 (E_RNA) where: Base-Base interactions energy: -353.959 where: short stacking energy: -180.891 Base-Backbone interact. energy: 1.025 local terms energy: -186.056163 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -52.656 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -575.308748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.308748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.363538 (E_RNA) where: Base-Base interactions energy: -382.451 where: short stacking energy: -179.871 Base-Backbone interact. energy: -0.600 local terms energy: -192.312588 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -431.759928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.759928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.055636 (E_RNA) where: Base-Base interactions energy: -275.398 where: short stacking energy: -138.003 Base-Backbone interact. energy: 1.464 local terms energy: -158.121981 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -395.662649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.662649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.774589 (E_RNA) where: Base-Base interactions energy: -248.090 where: short stacking energy: -114.483 Base-Backbone interact. energy: -0.320 local terms energy: -147.364735 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -23.745 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: 67 Temperature: 1.250000 Total energy: -375.841139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.841139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.279211 (E_RNA) where: Base-Base interactions energy: -228.475 where: short stacking energy: -113.460 Base-Backbone interact. energy: -0.136 local terms energy: -147.667935 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -389.969170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.969170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.005452 (E_RNA) where: Base-Base interactions energy: -234.572 where: short stacking energy: -132.369 Base-Backbone interact. energy: 2.225 local terms energy: -157.658553 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -38.614 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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -311.800948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.800948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.890465 (E_RNA) where: Base-Base interactions energy: -187.933 where: short stacking energy: -76.019 Base-Backbone interact. energy: -0.247 local terms energy: -123.710837 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -8.436 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: 68 Temperature: 0.900000 Total energy: -676.896323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.896323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.540630 (E_RNA) where: Base-Base interactions energy: -462.060 where: short stacking energy: -198.945 Base-Backbone interact. energy: -0.348 local terms energy: -215.132008 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -644.582354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.582354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.618203 (E_RNA) where: Base-Base interactions energy: -443.046 where: short stacking energy: -184.826 Base-Backbone interact. energy: -0.225 local terms energy: -202.346533 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -591.780698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.780698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201649 (E_RNA) where: Base-Base interactions energy: -391.078 where: short stacking energy: -196.758 Base-Backbone interact. energy: 0.369 local terms energy: -209.492708 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -578.225838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.225838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383402 (E_RNA) where: Base-Base interactions energy: -380.527 where: short stacking energy: -198.127 Base-Backbone interact. energy: -0.314 local terms energy: -197.542121 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -550.917116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.917116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.334494 (E_RNA) where: Base-Base interactions energy: -361.245 where: short stacking energy: -175.038 Base-Backbone interact. energy: -0.489 local terms energy: -189.600620 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -56.168 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -410.192093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.192093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.248789 (E_RNA) where: Base-Base interactions energy: -243.011 where: short stacking energy: -116.338 Base-Backbone interact. energy: 1.592 local terms energy: -168.830020 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -410.836204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.836204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.434374 (E_RNA) where: Base-Base interactions energy: -257.338 where: short stacking energy: -126.021 Base-Backbone interact. energy: 0.207 local terms energy: -154.303274 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -371.556955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.556955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.993234 (E_RNA) where: Base-Base interactions energy: -220.082 where: short stacking energy: -115.709 Base-Backbone interact. energy: -0.228 local terms energy: -151.683528 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -24.084 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: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -351.047652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.047652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.129968 (E_RNA) where: Base-Base interactions energy: -215.606 where: short stacking energy: -107.976 Base-Backbone interact. energy: -0.534 local terms energy: -134.990155 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -12.669 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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -332.324838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.324838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.470840 (E_RNA) where: Base-Base interactions energy: -224.554 where: short stacking energy: -115.402 Base-Backbone interact. energy: -0.015 local terms energy: -107.901113 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -18.948 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: 69 Temperature: 0.900000 Total energy: -688.657283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.657283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.144624 (E_RNA) where: Base-Base interactions energy: -476.144 where: short stacking energy: -220.178 Base-Backbone interact. energy: 0.946 local terms energy: -213.947174 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -55.493 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: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -651.844239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.844239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.080853 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -200.348 Base-Backbone interact. energy: 0.509 local terms energy: -209.653243 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -57.248 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -582.439152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.439152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.341278 (E_RNA) where: Base-Base interactions energy: -382.831 where: short stacking energy: -191.194 Base-Backbone interact. energy: -0.437 local terms energy: -207.073018 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: 7.902 (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: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -572.896093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.896093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126292 (E_RNA) where: Base-Base interactions energy: -386.437 where: short stacking energy: -186.474 Base-Backbone interact. energy: -0.331 local terms energy: -186.359016 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -539.711551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.711551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.768807 (E_RNA) where: Base-Base interactions energy: -357.523 where: short stacking energy: -185.814 Base-Backbone interact. energy: -0.254 local terms energy: -181.991784 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -46.980 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: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -447.711042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.711042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.199761 (E_RNA) where: Base-Base interactions energy: -284.961 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.205 local terms energy: -163.033537 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -395.561710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.561710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.974886 (E_RNA) where: Base-Base interactions energy: -241.416 where: short stacking energy: -112.283 Base-Backbone interact. energy: -2.100 local terms energy: -152.458838 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -359.674871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.674871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.888331 (E_RNA) where: Base-Base interactions energy: -201.959 where: short stacking energy: -85.535 Base-Backbone interact. energy: -0.607 local terms energy: -157.323143 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -15.671 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: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -363.080310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.080310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.240289 (E_RNA) where: Base-Base interactions energy: -229.042 where: short stacking energy: -119.232 Base-Backbone interact. energy: -0.409 local terms energy: -133.790132 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -22.918 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: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -335.236672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.236672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.297290 (E_RNA) where: Base-Base interactions energy: -194.631 where: short stacking energy: -89.186 Base-Backbone interact. energy: -0.736 local terms energy: -139.931095 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -678.410532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.410532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.603938 (E_RNA) where: Base-Base interactions energy: -460.288 where: short stacking energy: -205.498 Base-Backbone interact. energy: -0.499 local terms energy: -217.816802 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -59.301 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -649.384117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.384117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.476934 (E_RNA) where: Base-Base interactions energy: -452.925 where: short stacking energy: -201.426 Base-Backbone interact. energy: -1.803 local terms energy: -194.749672 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -58.889 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: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -598.477181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.477181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.072839 (E_RNA) where: Base-Base interactions energy: -391.339 where: short stacking energy: -190.091 Base-Backbone interact. energy: -0.085 local terms energy: -207.648933 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -582.270961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.270961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.637142 (E_RNA) where: Base-Base interactions energy: -382.234 where: short stacking energy: -198.858 Base-Backbone interact. energy: -0.131 local terms energy: -207.272344 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -63.135 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -556.637238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.637238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.891872 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.833 local terms energy: -186.274815 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -49.422 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: 70 Temperature: 1.150000 Total energy: -465.270707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.270707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.642561 (E_RNA) where: Base-Base interactions energy: -296.112 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.368 local terms energy: -169.161984 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -389.428322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.428322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.495025 (E_RNA) where: Base-Base interactions energy: -233.027 where: short stacking energy: -102.133 Base-Backbone interact. energy: -0.574 local terms energy: -155.894207 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -359.708910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.708910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.908683 (E_RNA) where: Base-Base interactions energy: -204.685 where: short stacking energy: -108.027 Base-Backbone interact. energy: 0.708 local terms energy: -155.931691 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -354.840725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.840725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.028341 (E_RNA) where: Base-Base interactions energy: -214.716 where: short stacking energy: -105.630 Base-Backbone interact. energy: 0.336 local terms energy: -140.648108 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -19.927 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: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -349.866000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.866000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.049447 (E_RNA) where: Base-Base interactions energy: -211.079 where: short stacking energy: -110.210 Base-Backbone interact. energy: 0.271 local terms energy: -141.241909 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -672.219606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.219606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.526356 (E_RNA) where: Base-Base interactions energy: -462.075 where: short stacking energy: -206.809 Base-Backbone interact. energy: -0.401 local terms energy: -210.050677 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -62.399 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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -654.273425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.273425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.294031 (E_RNA) where: Base-Base interactions energy: -451.040 where: short stacking energy: -202.106 Base-Backbone interact. energy: -0.420 local terms energy: -202.834407 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -55.749 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -603.994799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.994799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.194219 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -193.132 Base-Backbone interact. energy: -0.540 local terms energy: -198.761664 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -563.310710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.310710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.972365 (E_RNA) where: Base-Base interactions energy: -388.017 where: short stacking energy: -192.275 Base-Backbone interact. energy: -0.215 local terms energy: -175.740359 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -51.361 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -571.051417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.051417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.407395 (E_RNA) where: Base-Base interactions energy: -371.401 where: short stacking energy: -193.623 Base-Backbone interact. energy: -0.410 local terms energy: -206.596431 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -65.025 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -494.006583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.006583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.424588 (E_RNA) where: Base-Base interactions energy: -321.287 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.394 local terms energy: -172.743646 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -380.860707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.860707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.451400 (E_RNA) where: Base-Base interactions energy: -231.999 where: short stacking energy: -134.379 Base-Backbone interact. energy: -0.099 local terms energy: -149.352843 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -359.343625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.343625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.731479 (E_RNA) where: Base-Base interactions energy: -225.101 where: short stacking energy: -118.116 Base-Backbone interact. energy: -0.880 local terms energy: -133.750278 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -22.293 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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -346.644258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.644258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.189442 (E_RNA) where: Base-Base interactions energy: -203.428 where: short stacking energy: -103.981 Base-Backbone interact. energy: -0.850 local terms energy: -142.911060 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -24.802 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: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -348.791982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.791982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.909789 (E_RNA) where: Base-Base interactions energy: -209.598 where: short stacking energy: -94.638 Base-Backbone interact. energy: -1.272 local terms energy: -138.040089 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -14.943 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: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -651.225921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.225921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.589521 (E_RNA) where: Base-Base interactions energy: -456.334 where: short stacking energy: -196.889 Base-Backbone interact. energy: -0.595 local terms energy: -194.659957 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -55.453 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -642.783713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.783713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.233642 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -193.366 Base-Backbone interact. energy: -0.491 local terms energy: -200.334159 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -61.667 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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -594.339947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.339947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.407527 (E_RNA) where: Base-Base interactions energy: -393.371 where: short stacking energy: -194.250 Base-Backbone interact. energy: -0.545 local terms energy: -200.491224 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -54.353 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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -589.603276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.603276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.919029 (E_RNA) where: Base-Base interactions energy: -390.704 where: short stacking energy: -177.763 Base-Backbone interact. energy: -0.826 local terms energy: -198.388976 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -570.078161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.166438 (E_RNA) where: Base-Base interactions energy: -381.044 where: short stacking energy: -182.344 Base-Backbone interact. energy: -0.292 local terms energy: -197.830466 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -59.972 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -491.904298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.904298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.361829 (E_RNA) where: Base-Base interactions energy: -307.736 where: short stacking energy: -153.172 Base-Backbone interact. energy: -0.554 local terms energy: -184.072084 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -45.052 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: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -386.321662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.321662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.546544 (E_RNA) where: Base-Base interactions energy: -224.077 where: short stacking energy: -112.095 Base-Backbone interact. energy: -0.450 local terms energy: -162.019698 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -31.261 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: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -392.324443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.324443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.101714 (E_RNA) where: Base-Base interactions energy: -247.372 where: short stacking energy: -118.757 Base-Backbone interact. energy: -0.488 local terms energy: -145.241789 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -21.888 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: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -343.395484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.395484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.488402 (E_RNA) where: Base-Base interactions energy: -217.410 where: short stacking energy: -105.136 Base-Backbone interact. energy: -0.171 local terms energy: -125.907342 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -15.356 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: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -328.296811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.296811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.861310 (E_RNA) where: Base-Base interactions energy: -189.027 where: short stacking energy: -83.398 Base-Backbone interact. energy: -0.694 local terms energy: -139.140336 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -664.309149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.309149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.389442 (E_RNA) where: Base-Base interactions energy: -466.681 where: short stacking energy: -202.099 Base-Backbone interact. energy: -0.472 local terms energy: -197.236631 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -56.182 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -662.969087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.969087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.550752 (E_RNA) where: Base-Base interactions energy: -451.019 where: short stacking energy: -207.236 Base-Backbone interact. energy: -0.234 local terms energy: -212.297732 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -58.850 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: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -611.355755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.355755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.482696 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -196.903 Base-Backbone interact. energy: -0.446 local terms energy: -208.062774 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -60.447 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -579.495888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.495888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320177 (E_RNA) where: Base-Base interactions energy: -385.417 where: short stacking energy: -196.002 Base-Backbone interact. energy: 0.838 local terms energy: -202.740687 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -59.847 Dist. restrs. and SS energy: 7.824 (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: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -561.270051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.270051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.333230 (E_RNA) where: Base-Base interactions energy: -374.988 where: short stacking energy: -186.007 Base-Backbone interact. energy: 0.443 local terms energy: -186.788459 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -50.904 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: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -486.397066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.397066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.418755 (E_RNA) where: Base-Base interactions energy: -311.882 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.411 local terms energy: -174.125549 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -381.581610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.581610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.662875 (E_RNA) where: Base-Base interactions energy: -218.947 where: short stacking energy: -117.536 Base-Backbone interact. energy: -0.157 local terms energy: -162.558188 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -34.729 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: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -410.733796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.733796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.922773 (E_RNA) where: Base-Base interactions energy: -253.183 where: short stacking energy: -120.180 Base-Backbone interact. energy: 0.607 local terms energy: -158.346348 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -347.459748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.459748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.778817 (E_RNA) where: Base-Base interactions energy: -215.911 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.928 local terms energy: -130.940089 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -321.130829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.130829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.376298 (E_RNA) where: Base-Base interactions energy: -188.968 where: short stacking energy: -90.643 Base-Backbone interact. energy: 1.461 local terms energy: -133.869794 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -12.301 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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -672.158165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.158165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.574771 (E_RNA) where: Base-Base interactions energy: -453.583 where: short stacking energy: -204.823 Base-Backbone interact. energy: -1.345 local terms energy: -217.647335 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -55.277 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -645.291035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.291035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.539206 (E_RNA) where: Base-Base interactions energy: -447.925 where: short stacking energy: -198.044 Base-Backbone interact. energy: -0.100 local terms energy: -197.514318 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -55.754 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -587.467151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.467151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478945 (E_RNA) where: Base-Base interactions energy: -393.535 where: short stacking energy: -188.104 Base-Backbone interact. energy: -0.262 local terms energy: -193.682068 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -53.594 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -567.768286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.768286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.570628 (E_RNA) where: Base-Base interactions energy: -390.644 where: short stacking energy: -195.254 Base-Backbone interact. energy: -0.204 local terms energy: -184.722566 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 7.802 (S_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: 74 Temperature: 1.100000 Total energy: -540.103352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.103352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.121436 (E_RNA) where: Base-Base interactions energy: -358.658 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.746 local terms energy: -180.717471 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -51.371 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: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -504.500382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.500382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.369960 (E_RNA) where: Base-Base interactions energy: -327.570 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.115 local terms energy: -177.685665 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -40.546 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: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -441.839298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.839298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.242925 (E_RNA) where: Base-Base interactions energy: -292.500 where: short stacking energy: -125.957 Base-Backbone interact. energy: 2.324 local terms energy: -152.066701 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -375.168898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.168898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.182835 (E_RNA) where: Base-Base interactions energy: -240.175 where: short stacking energy: -111.351 Base-Backbone interact. energy: 0.580 local terms energy: -135.587591 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -316.789734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.789734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.090905 (E_RNA) where: Base-Base interactions energy: -184.477 where: short stacking energy: -99.546 Base-Backbone interact. energy: -2.092 local terms energy: -136.521610 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 6.301 (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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -330.902795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.902795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.393739 (E_RNA) where: Base-Base interactions energy: -208.386 where: short stacking energy: -104.667 Base-Backbone interact. energy: -0.908 local terms energy: -126.099578 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 4.491 (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: 75 Temperature: 0.900000 Total energy: -661.302570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.302570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.671048 (E_RNA) where: Base-Base interactions energy: -451.087 where: short stacking energy: -204.669 Base-Backbone interact. energy: -0.216 local terms energy: -210.367956 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -55.200 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: 75 Temperature: 0.950000 Total energy: -617.362486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.362486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.252232 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -214.187 Base-Backbone interact. energy: -0.256 local terms energy: -208.619965 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -64.066 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -629.173653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.173653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.379251 (E_RNA) where: Base-Base interactions energy: -438.230 where: short stacking energy: -183.584 Base-Backbone interact. energy: -0.049 local terms energy: -191.100388 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -566.758615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.758615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.274225 (E_RNA) where: Base-Base interactions energy: -361.749 where: short stacking energy: -189.433 Base-Backbone interact. energy: -0.079 local terms energy: -211.446625 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -60.102 Dist. restrs. and SS energy: 6.516 (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: 75 Temperature: 1.100000 Total energy: -542.361167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.361167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.445306 (E_RNA) where: Base-Base interactions energy: -355.013 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.183 local terms energy: -187.248622 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -544.142933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.142933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.337161 (E_RNA) where: Base-Base interactions energy: -363.688 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.137 local terms energy: -180.511399 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -421.547132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.547132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.369452 (E_RNA) where: Base-Base interactions energy: -268.894 where: short stacking energy: -121.408 Base-Backbone interact. energy: 0.599 local terms energy: -154.074913 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -25.110 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: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -369.702595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.702595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.722922 (E_RNA) where: Base-Base interactions energy: -221.531 where: short stacking energy: -124.520 Base-Backbone interact. energy: -0.133 local terms energy: -148.058461 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -28.864 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -379.338516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.338516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.645580 (E_RNA) where: Base-Base interactions energy: -245.338 where: short stacking energy: -89.929 Base-Backbone interact. energy: 0.282 local terms energy: -134.590515 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -15.978 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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -321.488360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.488360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.767590 (E_RNA) where: Base-Base interactions energy: -192.085 where: short stacking energy: -83.681 Base-Backbone interact. energy: -0.963 local terms energy: -128.718968 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -3.371 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: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -669.786711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.786711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.185868 (E_RNA) where: Base-Base interactions energy: -467.371 where: short stacking energy: -214.278 Base-Backbone interact. energy: -0.333 local terms energy: -202.481983 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -601.765465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.765465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.195322 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -197.564 Base-Backbone interact. energy: 0.615 local terms energy: -201.054280 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -54.774 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -639.601719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.601719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.920231 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -189.727 Base-Backbone interact. energy: -0.182 local terms energy: -214.616070 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -49.108 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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -560.701720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.194931 (E_RNA) where: Base-Base interactions energy: -374.904 where: short stacking energy: -187.504 Base-Backbone interact. energy: -0.141 local terms energy: -193.149435 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -546.260879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.260879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.265495 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.635 local terms energy: -185.762357 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -496.995912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.995912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.346483 (E_RNA) where: Base-Base interactions energy: -327.251 where: short stacking energy: -158.073 Base-Backbone interact. energy: 1.044 local terms energy: -171.139184 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -42.929 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -418.655927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.655927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.122108 (E_RNA) where: Base-Base interactions energy: -269.568 where: short stacking energy: -125.542 Base-Backbone interact. energy: -0.212 local terms energy: -149.342185 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -24.125 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: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -367.039430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.039430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.206795 (E_RNA) where: Base-Base interactions energy: -216.103 where: short stacking energy: -109.631 Base-Backbone interact. energy: -0.665 local terms energy: -151.438980 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -22.704 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: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -415.808034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.808034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.315242 (E_RNA) where: Base-Base interactions energy: -274.096 where: short stacking energy: -125.184 Base-Backbone interact. energy: 0.282 local terms energy: -142.501524 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -326.285635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.285635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.634211 (E_RNA) where: Base-Base interactions energy: -199.880 where: short stacking energy: -93.892 Base-Backbone interact. energy: -0.458 local terms energy: -126.296119 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -664.877229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.877229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.078662 (E_RNA) where: Base-Base interactions energy: -453.898 where: short stacking energy: -199.800 Base-Backbone interact. energy: -0.362 local terms energy: -210.819608 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -638.601931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.601931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.667857 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -190.965 Base-Backbone interact. energy: -0.669 local terms energy: -198.612857 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -56.293 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -592.293374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.560063 (E_RNA) where: Base-Base interactions energy: -388.717 where: short stacking energy: -191.503 Base-Backbone interact. energy: -0.048 local terms energy: -203.795132 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -579.435860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.435860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.655598 (E_RNA) where: Base-Base interactions energy: -376.653 where: short stacking energy: -187.066 Base-Backbone interact. energy: -0.105 local terms energy: -209.897074 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -62.104 Dist. restrs. and SS energy: 7.220 (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: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -582.073322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.073322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.632813 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -194.611 Base-Backbone interact. energy: -0.295 local terms energy: -196.031174 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -61.860 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -516.124568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.124568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.531788 (E_RNA) where: Base-Base interactions energy: -332.350 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.303 local terms energy: -183.878715 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -452.639290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.639290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.996616 (E_RNA) where: Base-Base interactions energy: -290.397 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.075 local terms energy: -162.524604 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -442.762790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.762790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.998494 (E_RNA) where: Base-Base interactions energy: -287.833 where: short stacking energy: -130.338 Base-Backbone interact. energy: -1.071 local terms energy: -154.094716 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -36.117 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -367.459348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.459348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.580342 (E_RNA) where: Base-Base interactions energy: -228.227 where: short stacking energy: -96.804 Base-Backbone interact. energy: -0.291 local terms energy: -139.062747 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -15.279 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -319.178769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.178769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.279882 (E_RNA) where: Base-Base interactions energy: -200.495 where: short stacking energy: -88.783 Base-Backbone interact. energy: -0.165 local terms energy: -118.619959 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -5.237 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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -667.535306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.535306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.592104 (E_RNA) where: Base-Base interactions energy: -463.418 where: short stacking energy: -207.558 Base-Backbone interact. energy: -0.378 local terms energy: -203.796452 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -53.417 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: 78 Temperature: 0.950000 Total energy: -651.554918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.554918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.285124 (E_RNA) where: Base-Base interactions energy: -459.654 where: short stacking energy: -208.839 Base-Backbone interact. energy: -0.561 local terms energy: -192.069908 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -584.979382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.979382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.863185 (E_RNA) where: Base-Base interactions energy: -382.370 where: short stacking energy: -189.784 Base-Backbone interact. energy: 1.707 local terms energy: -213.199899 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -58.677 Dist. restrs. and SS energy: 8.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -575.189902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.189902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.268819 (E_RNA) where: Base-Base interactions energy: -372.478 where: short stacking energy: -183.389 Base-Backbone interact. energy: -0.041 local terms energy: -202.750113 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -60.075 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: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -544.504721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.504721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150115 (E_RNA) where: Base-Base interactions energy: -366.443 where: short stacking energy: -179.829 Base-Backbone interact. energy: -0.329 local terms energy: -178.377741 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -464.216386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.216386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.764110 (E_RNA) where: Base-Base interactions energy: -300.710 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.072 local terms energy: -163.982005 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -483.206270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.206270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.625038 (E_RNA) where: Base-Base interactions energy: -299.436 where: short stacking energy: -130.093 Base-Backbone interact. energy: -0.246 local terms energy: -183.943048 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -39.359 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -404.753323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.753323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.934475 (E_RNA) where: Base-Base interactions energy: -262.802 where: short stacking energy: -124.210 Base-Backbone interact. energy: -0.416 local terms energy: -141.716370 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -21.248 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: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -370.686890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.686890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.990984 (E_RNA) where: Base-Base interactions energy: -226.800 where: short stacking energy: -104.280 Base-Backbone interact. energy: -0.758 local terms energy: -143.432630 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -29.147 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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -342.310333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.310333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.483371 (E_RNA) where: Base-Base interactions energy: -216.900 where: short stacking energy: -82.528 Base-Backbone interact. energy: -0.315 local terms energy: -125.268379 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -8.057 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: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -671.558758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.558758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.794794 (E_RNA) where: Base-Base interactions energy: -450.526 where: short stacking energy: -201.099 Base-Backbone interact. energy: -0.988 local terms energy: -220.280351 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -642.003526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.003526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.221266 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -204.395 Base-Backbone interact. energy: -0.094 local terms energy: -201.530661 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -58.042 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -593.674729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.674729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.609718 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -211.334 Base-Backbone interact. energy: -0.384 local terms energy: -197.834047 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -62.611 Dist. restrs. and SS energy: 6.935 (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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -591.127464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.462799 (E_RNA) where: Base-Base interactions energy: -385.099 where: short stacking energy: -186.071 Base-Backbone interact. energy: -0.009 local terms energy: -206.354807 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -56.824 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -547.340914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.340914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.498448 (E_RNA) where: Base-Base interactions energy: -373.921 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.259 local terms energy: -173.318714 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -39.983 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: 79 Temperature: 1.150000 Total energy: -482.824206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.824206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.887627 (E_RNA) where: Base-Base interactions energy: -314.287 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.359 local terms energy: -168.241926 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -447.914916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.914916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.180536 (E_RNA) where: Base-Base interactions energy: -283.466 where: short stacking energy: -125.488 Base-Backbone interact. energy: -0.321 local terms energy: -164.393425 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -38.963 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: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -392.720238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.720238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.900278 (E_RNA) where: Base-Base interactions energy: -242.663 where: short stacking energy: -122.015 Base-Backbone interact. energy: -0.228 local terms energy: -150.009274 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -361.183544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.183544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.366300 (E_RNA) where: Base-Base interactions energy: -206.055 where: short stacking energy: -101.557 Base-Backbone interact. energy: 1.257 local terms energy: -156.568281 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -25.461 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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -351.462047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.462047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.524362 (E_RNA) where: Base-Base interactions energy: -223.683 where: short stacking energy: -103.666 Base-Backbone interact. energy: -1.092 local terms energy: -126.748823 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -666.942138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.942138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.322135 (E_RNA) where: Base-Base interactions energy: -469.525 where: short stacking energy: -212.682 Base-Backbone interact. energy: -0.104 local terms energy: -197.693096 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -58.248 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: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -674.579882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.579882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.665348 (E_RNA) where: Base-Base interactions energy: -460.768 where: short stacking energy: -216.126 Base-Backbone interact. energy: 0.651 local terms energy: -214.547837 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -55.326 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -603.377021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.377021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.864810 (E_RNA) where: Base-Base interactions energy: -405.087 where: short stacking energy: -208.853 Base-Backbone interact. energy: -0.444 local terms energy: -198.334327 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -60.262 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: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -575.613975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.613975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.812062 (E_RNA) where: Base-Base interactions energy: -379.650 where: short stacking energy: -188.514 Base-Backbone interact. energy: -0.635 local terms energy: -203.526288 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 8.198 (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: 80 Temperature: 1.100000 Total energy: -532.025766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.025766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.283256 (E_RNA) where: Base-Base interactions energy: -356.951 where: short stacking energy: -170.414 Base-Backbone interact. energy: -1.811 local terms energy: -173.521687 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -41.262 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: 80 Temperature: 1.150000 Total energy: -471.488245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.488245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.635697 (E_RNA) where: Base-Base interactions energy: -292.039 where: short stacking energy: -140.864 Base-Backbone interact. energy: 0.003 local terms energy: -179.600323 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -466.994289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.994289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.034650 (E_RNA) where: Base-Base interactions energy: -303.182 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.686 local terms energy: -163.166593 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -364.054163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.054163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.334950 (E_RNA) where: Base-Base interactions energy: -236.604 where: short stacking energy: -101.509 Base-Backbone interact. energy: -0.755 local terms energy: -126.975804 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -329.609913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.609913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.942896 (E_RNA) where: Base-Base interactions energy: -202.128 where: short stacking energy: -100.122 Base-Backbone interact. energy: -0.631 local terms energy: -127.183409 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -12.594 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -372.858160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.858160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.134573 (E_RNA) where: Base-Base interactions energy: -233.705 where: short stacking energy: -113.897 Base-Backbone interact. energy: 0.097 local terms energy: -139.526337 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -663.285943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.285943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.390663 (E_RNA) where: Base-Base interactions energy: -460.318 where: short stacking energy: -203.809 Base-Backbone interact. energy: 1.339 local terms energy: -204.411345 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -60.490 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -660.910548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.910548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.083304 (E_RNA) where: Base-Base interactions energy: -446.023 where: short stacking energy: -188.825 Base-Backbone interact. energy: -0.749 local terms energy: -214.311332 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -51.205 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: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -595.184600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.184600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.634657 (E_RNA) where: Base-Base interactions energy: -394.243 where: short stacking energy: -189.959 Base-Backbone interact. energy: -0.220 local terms energy: -201.171676 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -56.795 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -564.088026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.088026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.123396 (E_RNA) where: Base-Base interactions energy: -377.106 where: short stacking energy: -184.117 Base-Backbone interact. energy: -0.249 local terms energy: -186.768274 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -563.980478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.980478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.661783 (E_RNA) where: Base-Base interactions energy: -377.607 where: short stacking energy: -192.529 Base-Backbone interact. energy: -0.159 local terms energy: -193.895680 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -58.369 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -528.100106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.100106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.183967 (E_RNA) where: Base-Base interactions energy: -341.722 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.539 local terms energy: -185.923064 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -45.135 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: 81 Temperature: 1.200000 Total energy: -433.933306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.933306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.241792 (E_RNA) where: Base-Base interactions energy: -284.485 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.418 local terms energy: -150.338823 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -386.310751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.310751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.416200 (E_RNA) where: Base-Base interactions energy: -246.962 where: short stacking energy: -115.709 Base-Backbone interact. energy: -1.610 local terms energy: -137.844182 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -345.883922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.883922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.260963 (E_RNA) where: Base-Base interactions energy: -216.466 where: short stacking energy: -115.506 Base-Backbone interact. energy: -1.118 local terms energy: -128.676645 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -14.272 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: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -361.369758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.369758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.575599 (E_RNA) where: Base-Base interactions energy: -233.604 where: short stacking energy: -106.173 Base-Backbone interact. energy: 0.451 local terms energy: -128.422952 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -17.300 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: 82 Temperature: 0.900000 Total energy: -670.843698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.843698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.913146 (E_RNA) where: Base-Base interactions energy: -456.799 where: short stacking energy: -208.671 Base-Backbone interact. energy: 0.041 local terms energy: -214.155335 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -57.716 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: 82 Temperature: 0.950000 Total energy: -665.649676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.649676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.671008 (E_RNA) where: Base-Base interactions energy: -459.183 where: short stacking energy: -201.080 Base-Backbone interact. energy: -0.251 local terms energy: -206.236690 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -593.926161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.926161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.531871 (E_RNA) where: Base-Base interactions energy: -402.092 where: short stacking energy: -201.003 Base-Backbone interact. energy: -0.481 local terms energy: -191.958598 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -56.373 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: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -574.969916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.290224 (E_RNA) where: Base-Base interactions energy: -390.140 where: short stacking energy: -191.758 Base-Backbone interact. energy: -0.229 local terms energy: -184.921625 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -566.746262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.746262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.181533 (E_RNA) where: Base-Base interactions energy: -371.995 where: short stacking energy: -195.392 Base-Backbone interact. energy: -0.184 local terms energy: -203.003178 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -484.193355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.193355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.770140 (E_RNA) where: Base-Base interactions energy: -305.118 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.220 local terms energy: -179.432972 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -448.804251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.804251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.194596 (E_RNA) where: Base-Base interactions energy: -290.271 where: short stacking energy: -130.930 Base-Backbone interact. energy: -1.914 local terms energy: -157.010160 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -368.588564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.588564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.794306 (E_RNA) where: Base-Base interactions energy: -247.176 where: short stacking energy: -109.916 Base-Backbone interact. energy: -0.377 local terms energy: -121.241777 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -18.639 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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -368.534813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.534813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.016630 (E_RNA) where: Base-Base interactions energy: -233.579 where: short stacking energy: -106.705 Base-Backbone interact. energy: -0.341 local terms energy: -135.096971 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -336.252614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.252614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.725012 (E_RNA) where: Base-Base interactions energy: -206.197 where: short stacking energy: -103.412 Base-Backbone interact. energy: 0.631 local terms energy: -131.159313 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -21.176 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: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -681.472317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.472317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.713119 (E_RNA) where: Base-Base interactions energy: -472.204 where: short stacking energy: -214.641 Base-Backbone interact. energy: -0.504 local terms energy: -209.004948 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -56.693 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: 83 Temperature: 0.950000 Total energy: -659.829525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.829525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.870419 (E_RNA) where: Base-Base interactions energy: -455.942 where: short stacking energy: -206.114 Base-Backbone interact. energy: 0.090 local terms energy: -204.018451 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -55.455 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -572.375632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.375632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.818701 (E_RNA) where: Base-Base interactions energy: -383.788 where: short stacking energy: -183.686 Base-Backbone interact. energy: -0.917 local terms energy: -188.113798 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -581.047228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.047228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.122068 (E_RNA) where: Base-Base interactions energy: -388.953 where: short stacking energy: -191.261 Base-Backbone interact. energy: -0.065 local terms energy: -200.104317 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 8.075 (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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -542.266295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.266295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.424457 (E_RNA) where: Base-Base interactions energy: -347.890 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.088 local terms energy: -194.446839 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -47.339 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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -467.604615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.604615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.152312 (E_RNA) where: Base-Base interactions energy: -301.521 where: short stacking energy: -148.157 Base-Backbone interact. energy: -0.199 local terms energy: -166.432320 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -515.035962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.035962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.274913 (E_RNA) where: Base-Base interactions energy: -340.705 where: short stacking energy: -150.969 Base-Backbone interact. energy: -1.257 local terms energy: -173.313139 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -38.515 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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -366.877306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.877306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.915590 (E_RNA) where: Base-Base interactions energy: -219.356 where: short stacking energy: -102.832 Base-Backbone interact. energy: -0.388 local terms energy: -147.171962 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -349.445720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.445720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.030342 (E_RNA) where: Base-Base interactions energy: -214.172 where: short stacking energy: -96.103 Base-Backbone interact. energy: 1.878 local terms energy: -137.736646 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -360.186252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.186252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.429326 (E_RNA) where: Base-Base interactions energy: -214.358 where: short stacking energy: -103.831 Base-Backbone interact. energy: -0.711 local terms energy: -145.360301 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -669.093261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.093261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.539897 (E_RNA) where: Base-Base interactions energy: -452.836 where: short stacking energy: -205.696 Base-Backbone interact. energy: -0.411 local terms energy: -216.293873 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -61.267 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: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -657.951806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.951806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.037093 (E_RNA) where: Base-Base interactions energy: -452.474 where: short stacking energy: -214.396 Base-Backbone interact. energy: -0.382 local terms energy: -205.181453 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -57.854 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: 84 Temperature: 1.000000 Total energy: -589.294730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.294730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.089218 (E_RNA) where: Base-Base interactions energy: -389.980 where: short stacking energy: -188.389 Base-Backbone interact. energy: -0.156 local terms energy: -207.953281 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -580.709539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.315084 (E_RNA) where: Base-Base interactions energy: -389.670 where: short stacking energy: -180.149 Base-Backbone interact. energy: -0.105 local terms energy: -191.540036 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -57.340 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -556.750123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.750123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960423 (E_RNA) where: Base-Base interactions energy: -356.915 where: short stacking energy: -181.416 Base-Backbone interact. energy: 0.275 local terms energy: -200.320254 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -51.921 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: 84 Temperature: 1.150000 Total energy: -483.199702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.199702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.600956 (E_RNA) where: Base-Base interactions energy: -299.599 where: short stacking energy: -144.361 Base-Backbone interact. energy: -1.288 local terms energy: -182.714037 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -503.198308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.198308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.416940 (E_RNA) where: Base-Base interactions energy: -332.287 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.041 local terms energy: -171.088308 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -377.952563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.952563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.024509 (E_RNA) where: Base-Base interactions energy: -230.823 where: short stacking energy: -105.459 Base-Backbone interact. energy: -0.683 local terms energy: -146.518257 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -17.548 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: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -331.867629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.867629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.158689 (E_RNA) where: Base-Base interactions energy: -192.626 where: short stacking energy: -91.263 Base-Backbone interact. energy: -0.089 local terms energy: -139.443410 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -17.242 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: 84 Temperature: 1.350000 Total energy: -340.888187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.888187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.325502 (E_RNA) where: Base-Base interactions energy: -211.608 where: short stacking energy: -98.041 Base-Backbone interact. energy: -0.251 local terms energy: -129.466462 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -672.257303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.257303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.537614 (E_RNA) where: Base-Base interactions energy: -459.467 where: short stacking energy: -198.507 Base-Backbone interact. energy: -0.892 local terms energy: -212.178902 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -658.808914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.808914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.880421 (E_RNA) where: Base-Base interactions energy: -457.807 where: short stacking energy: -203.490 Base-Backbone interact. energy: -0.568 local terms energy: -200.505438 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -55.658 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -605.371359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.371359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.473412 (E_RNA) where: Base-Base interactions energy: -400.681 where: short stacking energy: -197.936 Base-Backbone interact. energy: -0.210 local terms energy: -212.582588 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -59.819 Dist. restrs. and SS energy: 8.102 (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: 85 Temperature: 1.050000 Total energy: -570.544210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.544210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.679036 (E_RNA) where: Base-Base interactions energy: -372.538 where: short stacking energy: -196.239 Base-Backbone interact. energy: 0.416 local terms energy: -198.556740 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -50.557 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -549.126726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.126726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.816834 (E_RNA) where: Base-Base interactions energy: -370.716 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.340 local terms energy: -178.760013 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -522.348755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.348755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.561233 (E_RNA) where: Base-Base interactions energy: -328.142 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.311 local terms energy: -194.108693 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -46.482 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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -454.677214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.677214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.759904 (E_RNA) where: Base-Base interactions energy: -284.986 where: short stacking energy: -140.175 Base-Backbone interact. energy: -0.636 local terms energy: -169.138393 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -34.752 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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -381.327320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.327320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.453501 (E_RNA) where: Base-Base interactions energy: -228.573 where: short stacking energy: -114.199 Base-Backbone interact. energy: 1.432 local terms energy: -154.313187 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -23.363 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: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -348.566851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.566851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.844066 (E_RNA) where: Base-Base interactions energy: -215.431 where: short stacking energy: -113.378 Base-Backbone interact. energy: 3.011 local terms energy: -136.423897 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -326.679891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.679891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.023021 (E_RNA) where: Base-Base interactions energy: -202.537 where: short stacking energy: -95.619 Base-Backbone interact. energy: 0.603 local terms energy: -125.089547 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -659.430925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.430925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.571962 (E_RNA) where: Base-Base interactions energy: -451.108 where: short stacking energy: -205.834 Base-Backbone interact. energy: -0.291 local terms energy: -208.172729 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -54.274 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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -655.895016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.895016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.918985 (E_RNA) where: Base-Base interactions energy: -453.136 where: short stacking energy: -203.700 Base-Backbone interact. energy: -0.758 local terms energy: -202.025126 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -588.628692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.628692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266866 (E_RNA) where: Base-Base interactions energy: -379.046 where: short stacking energy: -192.467 Base-Backbone interact. energy: 0.045 local terms energy: -210.265737 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -57.955 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -580.371864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.505094 (E_RNA) where: Base-Base interactions energy: -386.010 where: short stacking energy: -198.859 Base-Backbone interact. energy: 1.044 local terms energy: -203.538937 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -61.611 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -508.388152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.388152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.678886 (E_RNA) where: Base-Base interactions energy: -343.493 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.564 local terms energy: -164.622397 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -514.292250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.292250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.384941 (E_RNA) where: Base-Base interactions energy: -349.208 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.249 local terms energy: -165.928281 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 1.093 (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: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -460.303723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.303723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.841317 (E_RNA) where: Base-Base interactions energy: -299.653 where: short stacking energy: -137.459 Base-Backbone interact. energy: -0.942 local terms energy: -160.246657 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -380.718122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.718122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.436290 (E_RNA) where: Base-Base interactions energy: -230.292 where: short stacking energy: -108.750 Base-Backbone interact. energy: 1.215 local terms energy: -152.359240 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -342.441955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.441955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.994648 (E_RNA) where: Base-Base interactions energy: -211.889 where: short stacking energy: -99.729 Base-Backbone interact. energy: 0.258 local terms energy: -131.363619 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -346.907012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.907012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.862600 (E_RNA) where: Base-Base interactions energy: -204.288 where: short stacking energy: -98.977 Base-Backbone interact. energy: -0.161 local terms energy: -143.413538 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -22.421 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: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -664.214393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.214393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.227899 (E_RNA) where: Base-Base interactions energy: -456.161 where: short stacking energy: -201.211 Base-Backbone interact. energy: -0.040 local terms energy: -208.026340 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -666.663925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.663925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.715816 (E_RNA) where: Base-Base interactions energy: -455.480 where: short stacking energy: -201.009 Base-Backbone interact. energy: -0.912 local terms energy: -210.324068 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -59.286 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -589.719597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.565405 (E_RNA) where: Base-Base interactions energy: -384.984 where: short stacking energy: -194.405 Base-Backbone interact. energy: -0.102 local terms energy: -205.478869 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -59.046 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -569.383975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.383975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.246361 (E_RNA) where: Base-Base interactions energy: -376.573 where: short stacking energy: -194.281 Base-Backbone interact. energy: -0.031 local terms energy: -200.642239 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -531.972821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.972821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.170810 (E_RNA) where: Base-Base interactions energy: -353.207 where: short stacking energy: -174.626 Base-Backbone interact. energy: -0.011 local terms energy: -178.953180 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.283 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: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -490.345437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.345437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.532602 (E_RNA) where: Base-Base interactions energy: -317.083 where: short stacking energy: -164.138 Base-Backbone interact. energy: 0.017 local terms energy: -173.467121 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -41.482 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: 87 Temperature: 1.200000 Total energy: -431.271062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.271062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.668840 (E_RNA) where: Base-Base interactions energy: -270.863 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.082 local terms energy: -160.723310 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -36.155 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: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -399.418595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.418595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.636207 (E_RNA) where: Base-Base interactions energy: -264.296 where: short stacking energy: -114.545 Base-Backbone interact. energy: -0.253 local terms energy: -135.087591 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -16.916 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: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -360.298166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.298166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.565114 (E_RNA) where: Base-Base interactions energy: -214.316 where: short stacking energy: -110.193 Base-Backbone interact. energy: 0.427 local terms energy: -146.676951 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -23.819 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: 87 Temperature: 1.350000 Total energy: -329.140242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.140242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.498280 (E_RNA) where: Base-Base interactions energy: -190.739 where: short stacking energy: -87.313 Base-Backbone interact. energy: 0.639 local terms energy: -139.397854 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -677.099048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.099048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.049088 (E_RNA) where: Base-Base interactions energy: -460.911 where: short stacking energy: -210.252 Base-Backbone interact. energy: -0.456 local terms energy: -216.682119 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -56.768 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: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -661.722533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.722533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.953763 (E_RNA) where: Base-Base interactions energy: -446.340 where: short stacking energy: -206.727 Base-Backbone interact. energy: -0.628 local terms energy: -214.985778 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -59.546 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -579.749111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.749111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.261944 (E_RNA) where: Base-Base interactions energy: -386.565 where: short stacking energy: -183.582 Base-Backbone interact. energy: -0.080 local terms energy: -193.617379 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -52.165 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -564.890754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.890754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.261505 (E_RNA) where: Base-Base interactions energy: -369.947 where: short stacking energy: -185.999 Base-Backbone interact. energy: -0.141 local terms energy: -203.173106 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -57.066 Dist. restrs. and SS energy: 8.371 (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: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -526.750331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.750331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.030380 (E_RNA) where: Base-Base interactions energy: -339.274 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.113 local terms energy: -187.643147 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -448.618114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.618114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.780629 (E_RNA) where: Base-Base interactions energy: -291.304 where: short stacking energy: -148.699 Base-Backbone interact. energy: -0.800 local terms energy: -156.676323 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -449.597393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.597393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.838749 (E_RNA) where: Base-Base interactions energy: -285.902 where: short stacking energy: -140.944 Base-Backbone interact. energy: -2.153 local terms energy: -161.784046 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -34.401 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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -402.937979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.937979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.969245 (E_RNA) where: Base-Base interactions energy: -245.680 where: short stacking energy: -124.179 Base-Backbone interact. energy: 2.672 local terms energy: -159.961620 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -22.811 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -352.541063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.541063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.861903 (E_RNA) where: Base-Base interactions energy: -198.260 where: short stacking energy: -91.520 Base-Backbone interact. energy: -0.528 local terms energy: -154.074180 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -21.928 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: 88 Temperature: 1.350000 Total energy: -350.709234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.709234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.973574 (E_RNA) where: Base-Base interactions energy: -215.187 where: short stacking energy: -101.494 Base-Backbone interact. energy: 1.811 local terms energy: -137.598021 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -16.029 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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -684.193041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.193041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.229666 (E_RNA) where: Base-Base interactions energy: -462.030 where: short stacking energy: -211.284 Base-Backbone interact. energy: -0.960 local terms energy: -221.240241 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -55.715 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -646.735546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.735546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.881394 (E_RNA) where: Base-Base interactions energy: -449.028 where: short stacking energy: -196.546 Base-Backbone interact. energy: -0.815 local terms energy: -197.037880 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -607.264643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.264643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.446872 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -182.902 Base-Backbone interact. energy: -0.244 local terms energy: -193.151652 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -51.688 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: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -560.572533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.572533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.424620 (E_RNA) where: Base-Base interactions energy: -386.580 where: short stacking energy: -192.596 Base-Backbone interact. energy: -0.146 local terms energy: -182.698084 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -522.288884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.288884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.435322 (E_RNA) where: Base-Base interactions energy: -332.667 where: short stacking energy: -151.394 Base-Backbone interact. energy: 0.112 local terms energy: -189.881061 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -450.267195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.267195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.602114 (E_RNA) where: Base-Base interactions energy: -282.717 where: short stacking energy: -130.677 Base-Backbone interact. energy: -0.801 local terms energy: -167.084053 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -410.381790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.381790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.786353 (E_RNA) where: Base-Base interactions energy: -263.647 where: short stacking energy: -123.474 Base-Backbone interact. energy: 0.339 local terms energy: -147.478204 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -424.082232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.082232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.109074 (E_RNA) where: Base-Base interactions energy: -266.544 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.461 local terms energy: -157.103357 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -26.974 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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -388.404377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.404377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.444791 (E_RNA) where: Base-Base interactions energy: -247.081 where: short stacking energy: -106.725 Base-Backbone interact. energy: -0.339 local terms energy: -141.024526 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -19.796 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: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -362.286450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.286450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.857390 (E_RNA) where: Base-Base interactions energy: -229.592 where: short stacking energy: -114.227 Base-Backbone interact. energy: 0.240 local terms energy: -133.506093 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -682.998714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.998714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.148972 (E_RNA) where: Base-Base interactions energy: -469.855 where: short stacking energy: -211.104 Base-Backbone interact. energy: -0.490 local terms energy: -212.803555 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -60.540 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: 90 Temperature: 0.950000 Total energy: -634.904918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.904918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.913137 (E_RNA) where: Base-Base interactions energy: -437.353 where: short stacking energy: -193.821 Base-Backbone interact. energy: -0.418 local terms energy: -197.141647 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -603.102184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.102184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.866213 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -193.801 Base-Backbone interact. energy: -0.505 local terms energy: -205.426478 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -57.374 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -585.116454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.116454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777120 (E_RNA) where: Base-Base interactions energy: -401.678 where: short stacking energy: -186.788 Base-Backbone interact. energy: 0.540 local terms energy: -192.639170 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: 8.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -544.652949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.652949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.770661 (E_RNA) where: Base-Base interactions energy: -359.910 where: short stacking energy: -174.898 Base-Backbone interact. energy: -1.289 local terms energy: -183.571677 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -500.402611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.402611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.642200 (E_RNA) where: Base-Base interactions energy: -323.345 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.517 local terms energy: -176.779749 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -433.837804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.837804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.890355 (E_RNA) where: Base-Base interactions energy: -266.555 where: short stacking energy: -140.473 Base-Backbone interact. energy: 1.420 local terms energy: -168.755851 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -33.261 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: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -399.948650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.948650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.372682 (E_RNA) where: Base-Base interactions energy: -246.015 where: short stacking energy: -100.141 Base-Backbone interact. energy: 0.476 local terms energy: -154.834276 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -343.360614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.360614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.562163 (E_RNA) where: Base-Base interactions energy: -205.897 where: short stacking energy: -88.398 Base-Backbone interact. energy: -0.230 local terms energy: -137.435869 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -15.227 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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -352.056521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.056521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.249226 (E_RNA) where: Base-Base interactions energy: -217.170 where: short stacking energy: -97.166 Base-Backbone interact. energy: -0.342 local terms energy: -134.737551 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -11.040 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -687.805431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.805431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.164381 (E_RNA) where: Base-Base interactions energy: -471.171 where: short stacking energy: -214.685 Base-Backbone interact. energy: -0.842 local terms energy: -216.151252 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -59.502 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -612.838799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.838799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.231423 (E_RNA) where: Base-Base interactions energy: -405.862 where: short stacking energy: -176.253 Base-Backbone interact. energy: -0.093 local terms energy: -207.276708 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -630.858039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.858039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.136453 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -192.533 Base-Backbone interact. energy: -1.070 local terms energy: -195.056994 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -46.955 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: 91 Temperature: 1.050000 Total energy: -589.921859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.921859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.839594 (E_RNA) where: Base-Base interactions energy: -397.145 where: short stacking energy: -185.787 Base-Backbone interact. energy: -0.242 local terms energy: -202.452765 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -60.316 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: 91 Temperature: 1.100000 Total energy: -541.882908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.882908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.417487 (E_RNA) where: Base-Base interactions energy: -347.343 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.712 local terms energy: -194.362286 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -492.732869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.732869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.033159 (E_RNA) where: Base-Base interactions energy: -324.867 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.483 local terms energy: -167.683374 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -429.266937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.266937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.306050 (E_RNA) where: Base-Base interactions energy: -266.259 where: short stacking energy: -129.045 Base-Backbone interact. energy: -1.123 local terms energy: -161.923251 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -23.572 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: 91 Temperature: 1.250000 Total energy: -402.364229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.364229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.456184 (E_RNA) where: Base-Base interactions energy: -247.379 where: short stacking energy: -103.618 Base-Backbone interact. energy: -1.167 local terms energy: -153.909584 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -23.181 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: 91 Temperature: 1.300000 Total energy: -351.844224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.844224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.921023 (E_RNA) where: Base-Base interactions energy: -226.309 where: short stacking energy: -107.445 Base-Backbone interact. energy: -1.187 local terms energy: -124.424885 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -16.123 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: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -344.132152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.132152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.493978 (E_RNA) where: Base-Base interactions energy: -206.159 where: short stacking energy: -96.998 Base-Backbone interact. energy: -0.974 local terms energy: -137.360934 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -18.495 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: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -678.868933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.868933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.506565 (E_RNA) where: Base-Base interactions energy: -459.211 where: short stacking energy: -210.144 Base-Backbone interact. energy: -0.011 local terms energy: -220.285030 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -58.346 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: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -607.749036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.749036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.112021 (E_RNA) where: Base-Base interactions energy: -413.066 where: short stacking energy: -193.446 Base-Backbone interact. energy: 0.069 local terms energy: -195.115699 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -641.890880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.890880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.901788 (E_RNA) where: Base-Base interactions energy: -435.483 where: short stacking energy: -200.603 Base-Backbone interact. energy: -0.105 local terms energy: -206.314444 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -52.100 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -597.283944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.283944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.606457 (E_RNA) where: Base-Base interactions energy: -398.712 where: short stacking energy: -198.388 Base-Backbone interact. energy: -0.555 local terms energy: -207.339443 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -62.149 Dist. restrs. and SS energy: 9.323 (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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -544.792853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.792853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.105848 (E_RNA) where: Base-Base interactions energy: -350.396 where: short stacking energy: -175.769 Base-Backbone interact. energy: -0.695 local terms energy: -194.014110 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -51.819 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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -470.378266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.378266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.687302 (E_RNA) where: Base-Base interactions energy: -318.039 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.932 local terms energy: -151.716553 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -426.623049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.623049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.769678 (E_RNA) where: Base-Base interactions energy: -268.561 where: short stacking energy: -123.284 Base-Backbone interact. energy: 0.621 local terms energy: -158.829173 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -18.833 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: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -410.753033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.753033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.418023 (E_RNA) where: Base-Base interactions energy: -255.034 where: short stacking energy: -126.482 Base-Backbone interact. energy: -0.323 local terms energy: -156.060502 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -392.990913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.990913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.031169 (E_RNA) where: Base-Base interactions energy: -247.710 where: short stacking energy: -105.514 Base-Backbone interact. energy: 0.409 local terms energy: -145.730391 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -25.913 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -330.446482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.446482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.293755 (E_RNA) where: Base-Base interactions energy: -189.615 where: short stacking energy: -101.187 Base-Backbone interact. energy: -0.188 local terms energy: -141.490684 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -678.483934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.483934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.739782 (E_RNA) where: Base-Base interactions energy: -465.355 where: short stacking energy: -216.331 Base-Backbone interact. energy: -0.784 local terms energy: -212.601462 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -59.131 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -651.736973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.736973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.834630 (E_RNA) where: Base-Base interactions energy: -453.447 where: short stacking energy: -191.702 Base-Backbone interact. energy: 1.511 local terms energy: -199.898775 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -595.802335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.802335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.889121 (E_RNA) where: Base-Base interactions energy: -390.605 where: short stacking energy: -186.400 Base-Backbone interact. energy: -1.263 local terms energy: -204.021232 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -600.120146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.120146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.653745 (E_RNA) where: Base-Base interactions energy: -397.753 where: short stacking energy: -178.583 Base-Backbone interact. energy: -0.553 local terms energy: -210.348146 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: 8.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -544.889876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.889876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.167650 (E_RNA) where: Base-Base interactions energy: -366.383 where: short stacking energy: -185.567 Base-Backbone interact. energy: -0.196 local terms energy: -178.588423 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -469.419741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.419741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.638426 (E_RNA) where: Base-Base interactions energy: -282.755 where: short stacking energy: -136.022 Base-Backbone interact. energy: 1.356 local terms energy: -188.239729 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -412.553026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.553026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.766756 (E_RNA) where: Base-Base interactions energy: -271.146 where: short stacking energy: -121.205 Base-Backbone interact. energy: -0.071 local terms energy: -141.549615 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -423.384989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.384989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.452321 (E_RNA) where: Base-Base interactions energy: -275.145 where: short stacking energy: -119.349 Base-Backbone interact. energy: -1.126 local terms energy: -147.182180 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -24.634 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: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -346.939231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.939231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.995395 (E_RNA) where: Base-Base interactions energy: -219.906 where: short stacking energy: -104.733 Base-Backbone interact. energy: -0.112 local terms energy: -126.977307 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -14.924 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: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -330.345087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.345087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.516072 (E_RNA) where: Base-Base interactions energy: -206.847 where: short stacking energy: -99.008 Base-Backbone interact. energy: -0.317 local terms energy: -123.352252 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -16.280 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: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -657.933854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.933854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.138366 (E_RNA) where: Base-Base interactions energy: -447.843 where: short stacking energy: -202.076 Base-Backbone interact. energy: -0.909 local terms energy: -209.385687 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -55.724 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: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -653.721376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.721376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.024044 (E_RNA) where: Base-Base interactions energy: -447.291 where: short stacking energy: -195.532 Base-Backbone interact. energy: -0.118 local terms energy: -206.614133 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -51.744 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -615.636846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.636846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.489510 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -200.984 Base-Backbone interact. energy: -0.109 local terms energy: -211.454075 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -63.295 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -594.502461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.502461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.655223 (E_RNA) where: Base-Base interactions energy: -397.889 where: short stacking energy: -194.919 Base-Backbone interact. energy: -0.297 local terms energy: -196.469132 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -57.495 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -507.600814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.600814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.276975 (E_RNA) where: Base-Base interactions energy: -335.407 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.130 local terms energy: -172.739665 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -460.615196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.615196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.992987 (E_RNA) where: Base-Base interactions energy: -297.867 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.129 local terms energy: -162.997376 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -43.252 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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -427.162062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.162062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.396967 (E_RNA) where: Base-Base interactions energy: -284.849 where: short stacking energy: -126.881 Base-Backbone interact. energy: -0.240 local terms energy: -142.308100 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -18.417 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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -419.192949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.192949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.389275 (E_RNA) where: Base-Base interactions energy: -258.509 where: short stacking energy: -125.277 Base-Backbone interact. energy: -0.260 local terms energy: -160.620569 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -351.280401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.280401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.378957 (E_RNA) where: Base-Base interactions energy: -214.446 where: short stacking energy: -99.212 Base-Backbone interact. energy: -1.619 local terms energy: -135.314137 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -348.133311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.133311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.353665 (E_RNA) where: Base-Base interactions energy: -220.521 where: short stacking energy: -91.784 Base-Backbone interact. energy: -1.982 local terms energy: -125.850452 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -678.381536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.381536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.746405 (E_RNA) where: Base-Base interactions energy: -468.630 where: short stacking energy: -215.173 Base-Backbone interact. energy: -0.777 local terms energy: -209.339482 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -57.894 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -651.587866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.587866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.260398 (E_RNA) where: Base-Base interactions energy: -447.819 where: short stacking energy: -195.758 Base-Backbone interact. energy: -0.227 local terms energy: -204.214028 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -53.936 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: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -606.004919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.004919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.916963 (E_RNA) where: Base-Base interactions energy: -411.117 where: short stacking energy: -200.141 Base-Backbone interact. energy: -0.060 local terms energy: -203.740101 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -63.740 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -575.823534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.823534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.857572 (E_RNA) where: Base-Base interactions energy: -383.288 where: short stacking energy: -195.653 Base-Backbone interact. energy: -0.109 local terms energy: -192.461190 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -57.741 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: 95 Temperature: 1.100000 Total energy: -528.037938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.037938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.226316 (E_RNA) where: Base-Base interactions energy: -354.322 where: short stacking energy: -182.655 Base-Backbone interact. energy: -0.176 local terms energy: -173.728337 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -51.269 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: 95 Temperature: 1.150000 Total energy: -471.371739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.371739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.405743 (E_RNA) where: Base-Base interactions energy: -307.049 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.488 local terms energy: -163.869389 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -32.851 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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -471.652009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.652009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.874344 (E_RNA) where: Base-Base interactions energy: -301.476 where: short stacking energy: -137.017 Base-Backbone interact. energy: 0.698 local terms energy: -171.095953 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -424.924945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.924945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.401651 (E_RNA) where: Base-Base interactions energy: -255.327 where: short stacking energy: -119.272 Base-Backbone interact. energy: -0.198 local terms energy: -169.876555 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -29.791 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: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -388.518057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.518057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.779660 (E_RNA) where: Base-Base interactions energy: -238.346 where: short stacking energy: -110.137 Base-Backbone interact. energy: -0.450 local terms energy: -149.983228 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -347.024303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.024303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.218483 (E_RNA) where: Base-Base interactions energy: -196.820 where: short stacking energy: -95.597 Base-Backbone interact. energy: 0.129 local terms energy: -150.527074 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -659.743227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.743227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.878571 (E_RNA) where: Base-Base interactions energy: -447.417 where: short stacking energy: -187.360 Base-Backbone interact. energy: -1.098 local terms energy: -211.364062 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -668.006616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.006616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.218915 (E_RNA) where: Base-Base interactions energy: -466.686 where: short stacking energy: -212.119 Base-Backbone interact. energy: 1.810 local terms energy: -203.343663 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -54.635 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -602.997710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.997710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.684156 (E_RNA) where: Base-Base interactions energy: -413.503 where: short stacking energy: -202.758 Base-Backbone interact. energy: -0.534 local terms energy: -198.646801 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -576.611935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.611935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.237934 (E_RNA) where: Base-Base interactions energy: -397.404 where: short stacking energy: -174.069 Base-Backbone interact. energy: -1.561 local terms energy: -178.272420 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -50.557 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: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -496.804306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.804306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.400374 (E_RNA) where: Base-Base interactions energy: -316.550 where: short stacking energy: -159.104 Base-Backbone interact. energy: -1.652 local terms energy: -179.198445 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -494.967970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.967970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.374253 (E_RNA) where: Base-Base interactions energy: -323.742 where: short stacking energy: -142.977 Base-Backbone interact. energy: -1.211 local terms energy: -170.421538 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -34.573 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: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -437.695051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.695051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.338023 (E_RNA) where: Base-Base interactions energy: -272.638 where: short stacking energy: -121.422 Base-Backbone interact. energy: -0.068 local terms energy: -165.631718 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -412.266904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.266904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.405723 (E_RNA) where: Base-Base interactions energy: -267.474 where: short stacking energy: -111.718 Base-Backbone interact. energy: -1.124 local terms energy: -143.807164 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -402.778977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.778977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.115432 (E_RNA) where: Base-Base interactions energy: -265.395 where: short stacking energy: -103.257 Base-Backbone interact. energy: -1.030 local terms energy: -136.689965 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -325.803270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.803270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.010765 (E_RNA) where: Base-Base interactions energy: -189.594 where: short stacking energy: -87.403 Base-Backbone interact. energy: -0.851 local terms energy: -135.565361 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -671.046708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.046708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.186982 (E_RNA) where: Base-Base interactions energy: -466.349 where: short stacking energy: -212.500 Base-Backbone interact. energy: -1.015 local terms energy: -203.823146 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -60.093 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: 97 Temperature: 0.950000 Total energy: -656.581510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.581510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.996199 (E_RNA) where: Base-Base interactions energy: -456.666 where: short stacking energy: -212.213 Base-Backbone interact. energy: -0.307 local terms energy: -200.023441 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -589.548677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.548677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.674148 (E_RNA) where: Base-Base interactions energy: -390.411 where: short stacking energy: -180.293 Base-Backbone interact. energy: -0.038 local terms energy: -208.224890 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -52.805 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: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -592.003089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.003089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.070256 (E_RNA) where: Base-Base interactions energy: -397.729 where: short stacking energy: -195.492 Base-Backbone interact. energy: 0.189 local terms energy: -194.530084 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -478.865699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.865699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.943614 (E_RNA) where: Base-Base interactions energy: -305.656 where: short stacking energy: -162.475 Base-Backbone interact. energy: 0.977 local terms energy: -174.264332 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -41.830 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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -480.139258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.139258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.721536 (E_RNA) where: Base-Base interactions energy: -319.876 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.570 local terms energy: -160.274904 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -446.485733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.485733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.824329 (E_RNA) where: Base-Base interactions energy: -285.587 where: short stacking energy: -142.797 Base-Backbone interact. energy: 0.211 local terms energy: -161.448941 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -405.489828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.489828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.016433 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -128.416 Base-Backbone interact. energy: -0.672 local terms energy: -153.026799 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -347.579427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.579427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.636584 (E_RNA) where: Base-Base interactions energy: -215.285 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.373 local terms energy: -131.978768 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -350.294400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.294400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.404243 (E_RNA) where: Base-Base interactions energy: -220.983 where: short stacking energy: -108.424 Base-Backbone interact. energy: -0.432 local terms energy: -128.989236 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -18.700 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -680.744651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.744651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.918546 (E_RNA) where: Base-Base interactions energy: -461.158 where: short stacking energy: -212.305 Base-Backbone interact. energy: -0.454 local terms energy: -219.306379 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -661.157150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.157150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.336133 (E_RNA) where: Base-Base interactions energy: -442.216 where: short stacking energy: -198.570 Base-Backbone interact. energy: -1.060 local terms energy: -218.060257 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -58.447 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -598.840907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.840907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.092774 (E_RNA) where: Base-Base interactions energy: -399.772 where: short stacking energy: -191.158 Base-Backbone interact. energy: -0.104 local terms energy: -208.217303 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -584.879608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.879608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.196943 (E_RNA) where: Base-Base interactions energy: -391.508 where: short stacking energy: -181.519 Base-Backbone interact. energy: -0.324 local terms energy: -193.365738 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -53.718 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -487.118424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.118424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.334921 (E_RNA) where: Base-Base interactions energy: -325.942 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.244 local terms energy: -161.147985 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -36.787 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: 98 Temperature: 1.150000 Total energy: -495.573363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.573363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.908767 (E_RNA) where: Base-Base interactions energy: -337.515 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.446 local terms energy: -157.947829 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -385.710704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.710704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.080335 (E_RNA) where: Base-Base interactions energy: -236.112 where: short stacking energy: -106.582 Base-Backbone interact. energy: -0.558 local terms energy: -149.410029 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -379.146245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.146245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.475579 (E_RNA) where: Base-Base interactions energy: -227.227 where: short stacking energy: -108.902 Base-Backbone interact. energy: -0.760 local terms energy: -151.488126 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -373.175537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.175537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.647377 (E_RNA) where: Base-Base interactions energy: -244.754 where: short stacking energy: -108.091 Base-Backbone interact. energy: -0.155 local terms energy: -128.738713 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -345.315376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.315376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.552107 (E_RNA) where: Base-Base interactions energy: -186.059 where: short stacking energy: -90.138 Base-Backbone interact. energy: 0.525 local terms energy: -160.018491 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -669.777794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.777794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.613518 (E_RNA) where: Base-Base interactions energy: -458.479 where: short stacking energy: -205.218 Base-Backbone interact. energy: -0.422 local terms energy: -211.713184 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -657.318563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.318563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.392970 (E_RNA) where: Base-Base interactions energy: -451.567 where: short stacking energy: -203.304 Base-Backbone interact. energy: -1.222 local terms energy: -204.604287 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -56.825 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: 99 Temperature: 1.000000 Total energy: -600.444812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.444812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.096548 (E_RNA) where: Base-Base interactions energy: -419.186 where: short stacking energy: -209.728 Base-Backbone interact. energy: -0.474 local terms energy: -189.436951 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 8.652 (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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -600.767778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.767778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.387017 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -197.836 Base-Backbone interact. energy: -0.210 local terms energy: -210.207895 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -58.367 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -549.837352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.837352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.138698 (E_RNA) where: Base-Base interactions energy: -368.320 where: short stacking energy: -178.106 Base-Backbone interact. energy: 2.515 local terms energy: -184.333349 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -46.818 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -494.829731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.829731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.992972 (E_RNA) where: Base-Base interactions energy: -331.386 where: short stacking energy: -159.676 Base-Backbone interact. energy: 1.807 local terms energy: -165.413766 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -389.300476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.300476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.286359 (E_RNA) where: Base-Base interactions energy: -239.187 where: short stacking energy: -118.413 Base-Backbone interact. energy: -0.714 local terms energy: -150.385434 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -389.545848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.545848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.654350 (E_RNA) where: Base-Base interactions energy: -251.915 where: short stacking energy: -117.277 Base-Backbone interact. energy: 0.916 local terms energy: -138.654947 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -20.438 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: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -369.013422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.013422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.265885 (E_RNA) where: Base-Base interactions energy: -237.356 where: short stacking energy: -122.174 Base-Backbone interact. energy: 1.010 local terms energy: -132.920047 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -322.562323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.562323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.650141 (E_RNA) where: Base-Base interactions energy: -204.871 where: short stacking energy: -86.801 Base-Backbone interact. energy: -1.302 local terms energy: -116.477519 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -680.528893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.528893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.126541 (E_RNA) where: Base-Base interactions energy: -464.681 where: short stacking energy: -214.979 Base-Backbone interact. energy: -0.211 local terms energy: -216.234375 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -57.249 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: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -658.694619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.694619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.855248 (E_RNA) where: Base-Base interactions energy: -446.682 where: short stacking energy: -195.358 Base-Backbone interact. energy: -0.933 local terms energy: -211.240623 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -611.363121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.363121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.510175 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -205.096 Base-Backbone interact. energy: -0.148 local terms energy: -197.064437 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -572.883418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.883418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.179259 (E_RNA) where: Base-Base interactions energy: -376.745 where: short stacking energy: -180.077 Base-Backbone interact. energy: -0.039 local terms energy: -196.395304 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -54.769 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -531.778789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.778789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.838012 (E_RNA) where: Base-Base interactions energy: -348.318 where: short stacking energy: -156.662 Base-Backbone interact. energy: -1.705 local terms energy: -181.815037 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -42.980 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -496.043900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.043900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.281223 (E_RNA) where: Base-Base interactions energy: -309.587 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.260 local terms energy: -186.433884 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -44.217 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: 100 Temperature: 1.200000 Total energy: -417.044605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.044605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.225187 (E_RNA) where: Base-Base interactions energy: -267.457 where: short stacking energy: -129.380 Base-Backbone interact. energy: -0.082 local terms energy: -149.685852 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -31.441 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: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -374.971715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.971715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.305240 (E_RNA) where: Base-Base interactions energy: -227.397 where: short stacking energy: -98.151 Base-Backbone interact. energy: 0.838 local terms energy: -148.745602 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -15.598 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: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -346.356085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.356085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.764795 (E_RNA) where: Base-Base interactions energy: -225.730 where: short stacking energy: -104.871 Base-Backbone interact. energy: -0.157 local terms energy: -120.877391 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -15.588 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -348.002723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.002723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.074596 (E_RNA) where: Base-Base interactions energy: -216.841 where: short stacking energy: -95.408 Base-Backbone interact. energy: -0.856 local terms energy: -130.378026 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -19.659 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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -673.630590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.630590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.923746 (E_RNA) where: Base-Base interactions energy: -471.751 where: short stacking energy: -214.710 Base-Backbone interact. energy: -0.275 local terms energy: -201.897525 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -57.649 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: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -660.579225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.579225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.811767 (E_RNA) where: Base-Base interactions energy: -458.986 where: short stacking energy: -200.756 Base-Backbone interact. energy: -0.585 local terms energy: -201.240669 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -53.370 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: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -619.545451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.545451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.829043 (E_RNA) where: Base-Base interactions energy: -427.284 where: short stacking energy: -196.200 Base-Backbone interact. energy: -0.224 local terms energy: -201.321617 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -55.460 Dist. restrs. and SS energy: 9.284 (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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -542.677388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.677388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.240153 (E_RNA) where: Base-Base interactions energy: -367.621 where: short stacking energy: -153.558 Base-Backbone interact. energy: 1.184 local terms energy: -176.803145 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -545.103632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.103632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.145590 (E_RNA) where: Base-Base interactions energy: -358.356 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.060 local terms energy: -186.729556 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -45.581 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: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -453.002306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.002306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.026526 (E_RNA) where: Base-Base interactions energy: -285.623 where: short stacking energy: -137.782 Base-Backbone interact. energy: -0.407 local terms energy: -166.996287 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -484.981486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.981486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.747335 (E_RNA) where: Base-Base interactions energy: -317.379 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.301 local terms energy: -168.067651 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -379.864952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.864952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.316205 (E_RNA) where: Base-Base interactions energy: -243.242 where: short stacking energy: -109.523 Base-Backbone interact. energy: 1.825 local terms energy: -138.898543 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -333.287286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.287286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.603115 (E_RNA) where: Base-Base interactions energy: -207.648 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.603 local terms energy: -125.352499 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -365.663809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.663809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.857572 (E_RNA) where: Base-Base interactions energy: -235.740 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.489 local terms energy: -129.628365 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -667.855806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.855806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.131946 (E_RNA) where: Base-Base interactions energy: -462.400 where: short stacking energy: -201.062 Base-Backbone interact. energy: -1.406 local terms energy: -204.326022 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -666.773894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.773894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.033285 (E_RNA) where: Base-Base interactions energy: -456.776 where: short stacking energy: -206.706 Base-Backbone interact. energy: -0.404 local terms energy: -209.853174 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -600.146534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.146534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.244301 (E_RNA) where: Base-Base interactions energy: -405.238 where: short stacking energy: -188.127 Base-Backbone interact. energy: -0.083 local terms energy: -202.923212 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -56.018 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -563.380622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.380622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.847450 (E_RNA) where: Base-Base interactions energy: -381.698 where: short stacking energy: -184.743 Base-Backbone interact. energy: 0.232 local terms energy: -182.381052 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -55.857 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: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -557.462454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.481785 (E_RNA) where: Base-Base interactions energy: -374.389 where: short stacking energy: -182.850 Base-Backbone interact. energy: -0.323 local terms energy: -182.769393 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -458.670787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.670787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.834258 (E_RNA) where: Base-Base interactions energy: -275.888 where: short stacking energy: -132.965 Base-Backbone interact. energy: -0.186 local terms energy: -182.759466 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -459.781513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.781513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.818936 (E_RNA) where: Base-Base interactions energy: -284.522 where: short stacking energy: -130.325 Base-Backbone interact. energy: -1.205 local terms energy: -175.091189 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -364.074390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.074390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.091852 (E_RNA) where: Base-Base interactions energy: -217.400 where: short stacking energy: -94.876 Base-Backbone interact. energy: -0.904 local terms energy: -145.787852 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -17.012 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -351.941866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.941866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.028602 (E_RNA) where: Base-Base interactions energy: -218.747 where: short stacking energy: -103.663 Base-Backbone interact. energy: -1.642 local terms energy: -131.640175 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -22.434 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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -348.193941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.193941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.344613 (E_RNA) where: Base-Base interactions energy: -220.428 where: short stacking energy: -121.428 Base-Backbone interact. energy: -0.459 local terms energy: -127.456646 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -24.823 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: 103 Temperature: 0.900000 Total energy: -667.767848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.767848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.080083 (E_RNA) where: Base-Base interactions energy: -455.751 where: short stacking energy: -201.605 Base-Backbone interact. energy: 0.781 local terms energy: -213.110731 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -57.405 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -674.864310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.864310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.096867 (E_RNA) where: Base-Base interactions energy: -466.036 where: short stacking energy: -215.193 Base-Backbone interact. energy: -0.731 local terms energy: -208.330026 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -60.975 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: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -624.178204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.178204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.292454 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -207.119 Base-Backbone interact. energy: 2.751 local terms energy: -220.345856 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -65.024 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -558.567786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.567786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.985047 (E_RNA) where: Base-Base interactions energy: -366.726 where: short stacking energy: -177.284 Base-Backbone interact. energy: -0.493 local terms energy: -191.766262 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -576.706999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.706999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.765170 (E_RNA) where: Base-Base interactions energy: -372.353 where: short stacking energy: -181.093 Base-Backbone interact. energy: 0.915 local terms energy: -205.326906 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -52.744 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -483.931354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.931354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.396300 (E_RNA) where: Base-Base interactions energy: -316.789 where: short stacking energy: -157.900 Base-Backbone interact. energy: 0.211 local terms energy: -167.818076 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -425.206179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.206179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.278088 (E_RNA) where: Base-Base interactions energy: -255.170 where: short stacking energy: -108.705 Base-Backbone interact. energy: -0.429 local terms energy: -169.678711 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -25.784 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: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -373.494752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.494752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.718703 (E_RNA) where: Base-Base interactions energy: -237.245 where: short stacking energy: -117.427 Base-Backbone interact. energy: 0.945 local terms energy: -137.419317 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -353.438584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.438584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.584257 (E_RNA) where: Base-Base interactions energy: -216.386 where: short stacking energy: -110.761 Base-Backbone interact. energy: 0.608 local terms energy: -137.806462 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -19.709 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -348.932751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.932751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.032676 (E_RNA) where: Base-Base interactions energy: -212.783 where: short stacking energy: -105.653 Base-Backbone interact. energy: -1.297 local terms energy: -134.952749 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -14.323 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: 104 Temperature: 0.900000 Total energy: -679.606248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.606248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.821203 (E_RNA) where: Base-Base interactions energy: -461.285 where: short stacking energy: -204.255 Base-Backbone interact. energy: 0.419 local terms energy: -218.954387 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -665.467579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.467579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.825673 (E_RNA) where: Base-Base interactions energy: -461.792 where: short stacking energy: -210.022 Base-Backbone interact. energy: -0.601 local terms energy: -203.432408 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -57.699 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: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -613.292223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.292223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.658966 (E_RNA) where: Base-Base interactions energy: -416.469 where: short stacking energy: -198.154 Base-Backbone interact. energy: -0.164 local terms energy: -206.025526 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -61.835 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: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -571.499694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.499694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.059765 (E_RNA) where: Base-Base interactions energy: -390.886 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.194 local terms energy: -180.979398 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -48.962 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: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -550.041891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.041891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.049472 (E_RNA) where: Base-Base interactions energy: -352.872 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.269 local terms energy: -196.908739 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -49.533 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: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -457.874319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.874319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.101321 (E_RNA) where: Base-Base interactions energy: -295.218 where: short stacking energy: -141.652 Base-Backbone interact. energy: 0.877 local terms energy: -163.760237 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -437.895085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.895085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.395738 (E_RNA) where: Base-Base interactions energy: -274.841 where: short stacking energy: -122.112 Base-Backbone interact. energy: -1.477 local terms energy: -162.078163 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -36.230 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: 104 Temperature: 1.250000 Total energy: -375.606015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.606015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.894546 (E_RNA) where: Base-Base interactions energy: -234.215 where: short stacking energy: -114.655 Base-Backbone interact. energy: 0.705 local terms energy: -142.384247 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -396.070017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.070017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.495884 (E_RNA) where: Base-Base interactions energy: -250.492 where: short stacking energy: -109.971 Base-Backbone interact. energy: -0.412 local terms energy: -145.591056 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -339.317838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.317838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.879980 (E_RNA) where: Base-Base interactions energy: -202.740 where: short stacking energy: -79.027 Base-Backbone interact. energy: -0.799 local terms energy: -136.340681 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -670.134404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.134404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.712609 (E_RNA) where: Base-Base interactions energy: -458.838 where: short stacking energy: -206.580 Base-Backbone interact. energy: -0.329 local terms energy: -211.545975 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -54.070 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: 105 Temperature: 0.950000 Total energy: -686.399194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.399194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.710884 (E_RNA) where: Base-Base interactions energy: -480.198 where: short stacking energy: -223.878 Base-Backbone interact. energy: -1.445 local terms energy: -205.068071 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -59.978 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: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -602.862802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.862802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.713728 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -201.560 Base-Backbone interact. energy: -0.188 local terms energy: -193.431114 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -58.185 Dist. restrs. and SS energy: 9.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -555.169084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.169084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.356214 (E_RNA) where: Base-Base interactions energy: -371.825 where: short stacking energy: -171.085 Base-Backbone interact. energy: -0.408 local terms energy: -183.123900 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.384 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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -564.032530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.032530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.330264 (E_RNA) where: Base-Base interactions energy: -362.958 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.125 local terms energy: -201.248043 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -481.165394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.165394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.165394 (E_RNA) where: Base-Base interactions energy: -316.816 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.116 local terms energy: -164.232842 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -34.708 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: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -444.103235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.103235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.425935 (E_RNA) where: Base-Base interactions energy: -294.314 where: short stacking energy: -135.483 Base-Backbone interact. energy: -1.486 local terms energy: -148.625498 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -31.620 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: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -400.135939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.135939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.290650 (E_RNA) where: Base-Base interactions energy: -256.056 where: short stacking energy: -114.261 Base-Backbone interact. energy: 0.777 local terms energy: -145.011280 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -324.841517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.841517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.873776 (E_RNA) where: Base-Base interactions energy: -190.438 where: short stacking energy: -91.897 Base-Backbone interact. energy: 2.484 local terms energy: -137.919356 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -346.586275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.586275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.832137 (E_RNA) where: Base-Base interactions energy: -215.986 where: short stacking energy: -109.352 Base-Backbone interact. energy: 0.784 local terms energy: -131.629764 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -664.289009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.289009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.426941 (E_RNA) where: Base-Base interactions energy: -456.382 where: short stacking energy: -202.227 Base-Backbone interact. energy: 2.753 local terms energy: -210.797571 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -56.275 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -658.438248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.438248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.922197 (E_RNA) where: Base-Base interactions energy: -462.598 where: short stacking energy: -210.243 Base-Backbone interact. energy: -0.888 local terms energy: -195.436116 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -555.843605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.843605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.348397 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.721 local terms energy: -188.643466 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -49.609 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: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -596.103526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.103526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.231596 (E_RNA) where: Base-Base interactions energy: -396.158 where: short stacking energy: -199.073 Base-Backbone interact. energy: -0.114 local terms energy: -208.959665 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -67.266 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: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -579.450818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.673980 (E_RNA) where: Base-Base interactions energy: -389.900 where: short stacking energy: -177.892 Base-Backbone interact. energy: -0.568 local terms energy: -189.205758 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -465.140286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.140286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.279417 (E_RNA) where: Base-Base interactions energy: -273.156 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.263 local terms energy: -191.860700 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -41.391 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: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -412.746660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.746660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.940975 (E_RNA) where: Base-Base interactions energy: -263.263 where: short stacking energy: -126.537 Base-Backbone interact. energy: -0.484 local terms energy: -149.193786 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -414.735976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.735976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.252795 (E_RNA) where: Base-Base interactions energy: -266.492 where: short stacking energy: -128.401 Base-Backbone interact. energy: -0.258 local terms energy: -148.502826 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -337.853762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.853762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.070516 (E_RNA) where: Base-Base interactions energy: -211.769 where: short stacking energy: -97.500 Base-Backbone interact. energy: 0.886 local terms energy: -127.188054 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -331.417063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.417063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.612652 (E_RNA) where: Base-Base interactions energy: -209.424 where: short stacking energy: -81.358 Base-Backbone interact. energy: -0.985 local terms energy: -121.203511 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -8.442 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -674.476575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.476575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.580539 (E_RNA) where: Base-Base interactions energy: -459.519 where: short stacking energy: -202.430 Base-Backbone interact. energy: -0.865 local terms energy: -214.196837 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -51.798 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: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -667.944536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.944536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.214935 (E_RNA) where: Base-Base interactions energy: -464.771 where: short stacking energy: -216.199 Base-Backbone interact. energy: -0.437 local terms energy: -203.006446 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -59.682 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -580.631851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.631851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.214065 (E_RNA) where: Base-Base interactions energy: -378.627 where: short stacking energy: -177.297 Base-Backbone interact. energy: -0.182 local terms energy: -202.404922 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -577.958693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.958693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.866676 (E_RNA) where: Base-Base interactions energy: -381.612 where: short stacking energy: -185.214 Base-Backbone interact. energy: -0.446 local terms energy: -206.809168 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: 10.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -580.186616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.186616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.302921 (E_RNA) where: Base-Base interactions energy: -388.115 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.059 local terms energy: -192.128226 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -490.236620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.236620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.713476 (E_RNA) where: Base-Base interactions energy: -314.114 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.446 local terms energy: -176.153315 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -465.163010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.163010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.628054 (E_RNA) where: Base-Base interactions energy: -305.889 where: short stacking energy: -139.265 Base-Backbone interact. energy: -1.272 local terms energy: -158.467274 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -38.929 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: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -439.410537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.410537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.846496 (E_RNA) where: Base-Base interactions energy: -294.745 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.682 local terms energy: -144.420118 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -30.313 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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -346.579836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.579836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.795832 (E_RNA) where: Base-Base interactions energy: -209.280 where: short stacking energy: -96.969 Base-Backbone interact. energy: -0.609 local terms energy: -136.906294 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -11.373 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: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -328.844604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.844604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.963790 (E_RNA) where: Base-Base interactions energy: -203.791 where: short stacking energy: -93.791 Base-Backbone interact. energy: 3.268 local terms energy: -128.441277 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -19.446 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: 108 Temperature: 0.900000 Total energy: -667.776391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.776391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.512507 (E_RNA) where: Base-Base interactions energy: -454.269 where: short stacking energy: -196.536 Base-Backbone interact. energy: -2.032 local terms energy: -212.210789 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -675.141137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.141137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.547115 (E_RNA) where: Base-Base interactions energy: -472.584 where: short stacking energy: -213.974 Base-Backbone interact. energy: 0.348 local terms energy: -203.311910 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -64.471 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -588.659330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.659330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.496208 (E_RNA) where: Base-Base interactions energy: -396.287 where: short stacking energy: -184.001 Base-Backbone interact. energy: -0.737 local terms energy: -192.472280 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -587.923206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.923206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.712388 (E_RNA) where: Base-Base interactions energy: -401.407 where: short stacking energy: -197.473 Base-Backbone interact. energy: 0.436 local terms energy: -195.741390 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -57.955 Dist. restrs. and SS energy: 8.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -588.938510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.335192 (E_RNA) where: Base-Base interactions energy: -396.019 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.945 local terms energy: -192.371522 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -44.168 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: 108 Temperature: 1.150000 Total energy: -516.282723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.282723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.486490 (E_RNA) where: Base-Base interactions energy: -339.517 where: short stacking energy: -165.044 Base-Backbone interact. energy: 0.488 local terms energy: -177.457455 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.319 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: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -477.182151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.182151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.211186 (E_RNA) where: Base-Base interactions energy: -317.452 where: short stacking energy: -141.199 Base-Backbone interact. energy: -1.516 local terms energy: -158.243511 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -43.853 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: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -376.167140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.167140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.500852 (E_RNA) where: Base-Base interactions energy: -229.470 where: short stacking energy: -117.319 Base-Backbone interact. energy: -0.340 local terms energy: -146.691202 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -23.265 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -370.222536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.222536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.453492 (E_RNA) where: Base-Base interactions energy: -221.673 where: short stacking energy: -110.389 Base-Backbone interact. energy: 0.286 local terms energy: -149.067304 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -339.715512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.715512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.175199 (E_RNA) where: Base-Base interactions energy: -199.158 where: short stacking energy: -90.415 Base-Backbone interact. energy: -0.706 local terms energy: -140.310967 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -668.758658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.758658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.006396 (E_RNA) where: Base-Base interactions energy: -451.924 where: short stacking energy: -202.765 Base-Backbone interact. energy: -0.301 local terms energy: -216.781433 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -59.492 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: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -659.276789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.276789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.621548 (E_RNA) where: Base-Base interactions energy: -458.809 where: short stacking energy: -210.955 Base-Backbone interact. energy: -0.673 local terms energy: -200.139644 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -55.911 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -587.462281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.462281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.539626 (E_RNA) where: Base-Base interactions energy: -385.767 where: short stacking energy: -197.023 Base-Backbone interact. energy: -0.150 local terms energy: -202.622531 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -54.466 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: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -599.439696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.439696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.847382 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -194.030 Base-Backbone interact. energy: -0.264 local terms energy: -204.873188 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -57.872 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: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -552.468199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.468199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.833729 (E_RNA) where: Base-Base interactions energy: -381.809 where: short stacking energy: -173.164 Base-Backbone interact. energy: 0.325 local terms energy: -171.349515 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -476.077000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.077000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.483051 (E_RNA) where: Base-Base interactions energy: -303.998 where: short stacking energy: -146.120 Base-Backbone interact. energy: 1.571 local terms energy: -174.056356 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -36.407 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: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -454.363842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.363842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.644097 (E_RNA) where: Base-Base interactions energy: -280.087 where: short stacking energy: -134.363 Base-Backbone interact. energy: 1.808 local terms energy: -176.364243 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -400.353692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.353692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.397686 (E_RNA) where: Base-Base interactions energy: -229.148 where: short stacking energy: -100.125 Base-Backbone interact. energy: -0.360 local terms energy: -170.889513 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -345.835637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.835637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.084064 (E_RNA) where: Base-Base interactions energy: -202.486 where: short stacking energy: -92.844 Base-Backbone interact. energy: 1.448 local terms energy: -145.046141 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -15.199 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -329.675762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.675762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.848229 (E_RNA) where: Base-Base interactions energy: -199.219 where: short stacking energy: -88.275 Base-Backbone interact. energy: -0.370 local terms energy: -130.258900 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -5.767 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: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -675.754150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.754150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.842365 (E_RNA) where: Base-Base interactions energy: -466.852 where: short stacking energy: -208.420 Base-Backbone interact. energy: -0.454 local terms energy: -208.536175 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -55.818 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -659.553727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.553727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.747760 (E_RNA) where: Base-Base interactions energy: -460.789 where: short stacking energy: -201.625 Base-Backbone interact. energy: 2.829 local terms energy: -201.787183 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -53.779 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -599.633172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.633172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.523206 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -190.500 Base-Backbone interact. energy: -0.113 local terms energy: -212.549138 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: 9.890 (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: 110 Temperature: 1.050000 Total energy: -579.181884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.181884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.754404 (E_RNA) where: Base-Base interactions energy: -388.029 where: short stacking energy: -189.133 Base-Backbone interact. energy: -0.035 local terms energy: -191.690248 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -557.694977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.694977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.550061 (E_RNA) where: Base-Base interactions energy: -372.454 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.161 local terms energy: -185.934720 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -468.952152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.952152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.309756 (E_RNA) where: Base-Base interactions energy: -303.008 where: short stacking energy: -142.127 Base-Backbone interact. energy: 0.877 local terms energy: -167.179241 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -451.113325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.113325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.484001 (E_RNA) where: Base-Base interactions energy: -304.654 where: short stacking energy: -142.422 Base-Backbone interact. energy: 1.406 local terms energy: -148.236651 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -31.001 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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -349.902071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.902071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.033807 (E_RNA) where: Base-Base interactions energy: -206.107 where: short stacking energy: -94.296 Base-Backbone interact. energy: -1.754 local terms energy: -142.172628 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -15.589 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: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -381.112969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.112969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.642788 (E_RNA) where: Base-Base interactions energy: -242.251 where: short stacking energy: -111.438 Base-Backbone interact. energy: -0.781 local terms energy: -139.610609 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -318.273170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.273170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.296796 (E_RNA) where: Base-Base interactions energy: -181.361 where: short stacking energy: -79.091 Base-Backbone interact. energy: -0.362 local terms energy: -136.573789 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -14.635 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: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -682.136075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.136075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.137286 (E_RNA) where: Base-Base interactions energy: -471.976 where: short stacking energy: -213.005 Base-Backbone interact. energy: -0.535 local terms energy: -209.626079 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -56.046 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -651.324544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.324544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.735692 (E_RNA) where: Base-Base interactions energy: -447.836 where: short stacking energy: -203.380 Base-Backbone interact. energy: -0.189 local terms energy: -203.709789 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -53.255 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -616.941916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.941916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.695181 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -209.298 Base-Backbone interact. energy: -0.892 local terms energy: -210.496114 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -63.569 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: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -588.255221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.255221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413584 (E_RNA) where: Base-Base interactions energy: -393.418 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.097 local terms energy: -194.899036 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -561.385339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.385339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.399644 (E_RNA) where: Base-Base interactions energy: -361.083 where: short stacking energy: -188.213 Base-Backbone interact. energy: -0.315 local terms energy: -200.001138 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -57.546 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: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -452.332280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.332280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.552506 (E_RNA) where: Base-Base interactions energy: -275.708 where: short stacking energy: -141.527 Base-Backbone interact. energy: 0.343 local terms energy: -177.188267 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -42.660 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: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -449.813502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.813502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.097066 (E_RNA) where: Base-Base interactions energy: -299.580 where: short stacking energy: -131.040 Base-Backbone interact. energy: 0.735 local terms energy: -151.252931 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -30.762 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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -424.575542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.575542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.802491 (E_RNA) where: Base-Base interactions energy: -275.864 where: short stacking energy: -122.222 Base-Backbone interact. energy: -0.844 local terms energy: -149.094719 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -377.734922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.734922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.187528 (E_RNA) where: Base-Base interactions energy: -235.522 where: short stacking energy: -110.579 Base-Backbone interact. energy: -0.747 local terms energy: -142.918747 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -339.642727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.642727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.686985 (E_RNA) where: Base-Base interactions energy: -199.584 where: short stacking energy: -94.931 Base-Backbone interact. energy: -0.492 local terms energy: -139.610810 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -14.152 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: 112 Temperature: 0.900000 Total energy: -683.225552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.225552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.354085 (E_RNA) where: Base-Base interactions energy: -463.246 where: short stacking energy: -206.410 Base-Backbone interact. energy: -0.816 local terms energy: -219.292085 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -645.910443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.910443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.155413 (E_RNA) where: Base-Base interactions energy: -443.171 where: short stacking energy: -200.036 Base-Backbone interact. energy: -0.884 local terms energy: -202.100330 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -630.466257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.466257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.237804 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -213.767 Base-Backbone interact. energy: -0.021 local terms energy: -215.970601 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -65.547 Dist. restrs. and SS energy: 9.772 (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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -582.655646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.655646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.738875 (E_RNA) where: Base-Base interactions energy: -389.841 where: short stacking energy: -173.705 Base-Backbone interact. energy: -1.169 local terms energy: -191.728927 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -47.698 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: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -563.126406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.126406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416181 (E_RNA) where: Base-Base interactions energy: -365.735 where: short stacking energy: -182.045 Base-Backbone interact. energy: -0.304 local terms energy: -197.377205 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -470.213284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.213284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.429423 (E_RNA) where: Base-Base interactions energy: -309.353 where: short stacking energy: -154.439 Base-Backbone interact. energy: 2.661 local terms energy: -163.737938 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -420.577408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.577408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.662254 (E_RNA) where: Base-Base interactions energy: -283.780 where: short stacking energy: -118.875 Base-Backbone interact. energy: -1.750 local terms energy: -135.132400 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -420.594020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.594020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.869165 (E_RNA) where: Base-Base interactions energy: -265.331 where: short stacking energy: -124.531 Base-Backbone interact. energy: -0.931 local terms energy: -154.607960 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -29.649 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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -368.956415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.956415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.329342 (E_RNA) where: Base-Base interactions energy: -232.809 where: short stacking energy: -111.011 Base-Backbone interact. energy: -1.261 local terms energy: -135.259434 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -19.270 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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -349.168302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.168302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.304895 (E_RNA) where: Base-Base interactions energy: -221.806 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.606 local terms energy: -126.893168 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -11.837 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -679.187285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.187285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.263424 (E_RNA) where: Base-Base interactions energy: -465.482 where: short stacking energy: -199.436 Base-Backbone interact. energy: -0.103 local terms energy: -213.677836 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -59.320 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -634.814484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.814484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.856684 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -181.826 Base-Backbone interact. energy: -0.406 local terms energy: -197.004912 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -600.696484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.696484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.050420 (E_RNA) where: Base-Base interactions energy: -402.164 where: short stacking energy: -204.839 Base-Backbone interact. energy: -0.659 local terms energy: -207.227349 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -579.728070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.728070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.782431 (E_RNA) where: Base-Base interactions energy: -390.520 where: short stacking energy: -196.860 Base-Backbone interact. energy: -0.205 local terms energy: -189.056834 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -61.441 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -557.935346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.935346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.385019 (E_RNA) where: Base-Base interactions energy: -374.459 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.499 local terms energy: -183.426251 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -41.086 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: 113 Temperature: 1.150000 Total energy: -497.362356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.362356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.563390 (E_RNA) where: Base-Base interactions energy: -335.281 where: short stacking energy: -156.330 Base-Backbone interact. energy: 0.237 local terms energy: -162.519777 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -45.055 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -446.810233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.810233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.923480 (E_RNA) where: Base-Base interactions energy: -283.996 where: short stacking energy: -120.488 Base-Backbone interact. energy: -0.285 local terms energy: -162.642277 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -438.072747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.072747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.224833 (E_RNA) where: Base-Base interactions energy: -281.633 where: short stacking energy: -131.398 Base-Backbone interact. energy: -1.829 local terms energy: -154.762664 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -378.423053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.423053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.765093 (E_RNA) where: Base-Base interactions energy: -234.976 where: short stacking energy: -106.547 Base-Backbone interact. energy: -0.103 local terms energy: -143.685936 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -321.493281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.493281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.789382 (E_RNA) where: Base-Base interactions energy: -207.025 where: short stacking energy: -108.354 Base-Backbone interact. energy: 2.977 local terms energy: -117.741416 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -668.727399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.727399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.509173 (E_RNA) where: Base-Base interactions energy: -462.055 where: short stacking energy: -199.977 Base-Backbone interact. energy: -0.282 local terms energy: -207.173060 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -637.719227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.719227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.875748 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -199.158 Base-Backbone interact. energy: -0.273 local terms energy: -197.347580 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -603.322198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.322198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.061469 (E_RNA) where: Base-Base interactions energy: -400.814 where: short stacking energy: -191.735 Base-Backbone interact. energy: -0.265 local terms energy: -211.981612 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -58.110 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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -581.274367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.274367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.295803 (E_RNA) where: Base-Base interactions energy: -383.938 where: short stacking energy: -185.362 Base-Backbone interact. energy: -0.035 local terms energy: -197.322185 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -544.034770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.034770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.197448 (E_RNA) where: Base-Base interactions energy: -363.099 where: short stacking energy: -184.688 Base-Backbone interact. energy: -0.103 local terms energy: -180.995801 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -56.002 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -533.246222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.246222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.483356 (E_RNA) where: Base-Base interactions energy: -362.279 where: short stacking energy: -148.993 Base-Backbone interact. energy: -0.665 local terms energy: -170.539453 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -35.873 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: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -504.816648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.816648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.245661 (E_RNA) where: Base-Base interactions energy: -332.591 where: short stacking energy: -133.997 Base-Backbone interact. energy: -0.331 local terms energy: -172.323019 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -413.827907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.827907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.963654 (E_RNA) where: Base-Base interactions energy: -260.145 where: short stacking energy: -129.364 Base-Backbone interact. energy: 0.035 local terms energy: -153.853251 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -35.720 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: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -356.131460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.131460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.279196 (E_RNA) where: Base-Base interactions energy: -211.800 where: short stacking energy: -97.323 Base-Backbone interact. energy: -0.293 local terms energy: -144.186858 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -332.486978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.486978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.641712 (E_RNA) where: Base-Base interactions energy: -207.586 where: short stacking energy: -95.582 Base-Backbone interact. energy: -0.713 local terms energy: -124.343284 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -15.718 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: 115 Temperature: 0.900000 Total energy: -682.595144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.595144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.036486 (E_RNA) where: Base-Base interactions energy: -475.265 where: short stacking energy: -217.539 Base-Backbone interact. energy: -0.782 local terms energy: -206.990050 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -58.673 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: 115 Temperature: 0.950000 Total energy: -637.797139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.797139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.935170 (E_RNA) where: Base-Base interactions energy: -433.159 where: short stacking energy: -195.011 Base-Backbone interact. energy: 1.616 local terms energy: -206.392025 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -622.505720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.505720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.937020 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -204.142 Base-Backbone interact. energy: 0.580 local terms energy: -224.061467 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -65.445 Dist. restrs. and SS energy: 9.431 (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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -552.157563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.157563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.562047 (E_RNA) where: Base-Base interactions energy: -365.939 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.228 local terms energy: -186.395520 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -56.824 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: 115 Temperature: 1.100000 Total energy: -534.659103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.659103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.921053 (E_RNA) where: Base-Base interactions energy: -353.269 where: short stacking energy: -181.077 Base-Backbone interact. energy: -0.358 local terms energy: -181.293979 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.965 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -481.481749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.481749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.722289 (E_RNA) where: Base-Base interactions energy: -320.788 where: short stacking energy: -149.748 Base-Backbone interact. energy: -1.248 local terms energy: -159.685938 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -476.245162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.245162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.333993 (E_RNA) where: Base-Base interactions energy: -298.989 where: short stacking energy: -115.748 Base-Backbone interact. energy: 0.272 local terms energy: -177.616898 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -33.256 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: 115 Temperature: 1.250000 Total energy: -427.374382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.374382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.264827 (E_RNA) where: Base-Base interactions energy: -278.809 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.628 local terms energy: -148.827635 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -391.808562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.808562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.828754 (E_RNA) where: Base-Base interactions energy: -257.653 where: short stacking energy: -117.628 Base-Backbone interact. energy: 0.778 local terms energy: -134.954497 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -319.811359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.811359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.020168 (E_RNA) where: Base-Base interactions energy: -200.581 where: short stacking energy: -84.138 Base-Backbone interact. energy: -0.634 local terms energy: -118.804266 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -9.315 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: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -686.733404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.733404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.892751 (E_RNA) where: Base-Base interactions energy: -478.568 where: short stacking energy: -218.730 Base-Backbone interact. energy: -0.256 local terms energy: -208.068490 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -646.082855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.082855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.572638 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -202.372 Base-Backbone interact. energy: -0.421 local terms energy: -199.306877 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -52.914 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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -620.126054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.126054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.793468 (E_RNA) where: Base-Base interactions energy: -413.466 where: short stacking energy: -209.361 Base-Backbone interact. energy: -0.302 local terms energy: -216.025404 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -67.976 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -576.767864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.767864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.251336 (E_RNA) where: Base-Base interactions energy: -390.946 where: short stacking energy: -189.424 Base-Backbone interact. energy: -0.197 local terms energy: -186.107663 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -529.062657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.062657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.310975 (E_RNA) where: Base-Base interactions energy: -362.940 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.922 local terms energy: -165.448779 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -526.586202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.586202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.828556 (E_RNA) where: Base-Base interactions energy: -354.812 where: short stacking energy: -174.839 Base-Backbone interact. energy: -0.219 local terms energy: -171.797670 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -48.171 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: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -464.057367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.057367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.230670 (E_RNA) where: Base-Base interactions energy: -316.371 where: short stacking energy: -150.807 Base-Backbone interact. energy: -0.956 local terms energy: -146.904347 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -445.836803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.836803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.659019 (E_RNA) where: Base-Base interactions energy: -270.287 where: short stacking energy: -138.038 Base-Backbone interact. energy: 0.043 local terms energy: -176.414992 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -37.046 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: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -341.530393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.530393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.533643 (E_RNA) where: Base-Base interactions energy: -196.611 where: short stacking energy: -90.906 Base-Backbone interact. energy: -0.351 local terms energy: -144.571903 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -18.816 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -308.096415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.096415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.147381 (E_RNA) where: Base-Base interactions energy: -183.570 where: short stacking energy: -83.838 Base-Backbone interact. energy: -0.708 local terms energy: -123.869946 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -8.853 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: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -677.643681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.643681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.539523 (E_RNA) where: Base-Base interactions energy: -454.046 where: short stacking energy: -215.217 Base-Backbone interact. energy: -0.717 local terms energy: -223.776558 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -625.790448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.790448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.939931 (E_RNA) where: Base-Base interactions energy: -429.892 where: short stacking energy: -195.300 Base-Backbone interact. energy: -0.425 local terms energy: -204.622810 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -59.580 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: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -631.527551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.527551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.794054 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -187.186 Base-Backbone interact. energy: -1.233 local terms energy: -196.600884 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -567.030000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.030000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.274252 (E_RNA) where: Base-Base interactions energy: -365.758 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.170 local terms energy: -202.346141 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -526.168281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.168281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.304211 (E_RNA) where: Base-Base interactions energy: -341.048 where: short stacking energy: -143.292 Base-Backbone interact. energy: -1.823 local terms energy: -183.433450 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -531.525080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.525080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.183947 (E_RNA) where: Base-Base interactions energy: -348.770 where: short stacking energy: -175.357 Base-Backbone interact. energy: -0.362 local terms energy: -183.052612 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -440.983220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.983220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.555681 (E_RNA) where: Base-Base interactions energy: -291.641 where: short stacking energy: -137.509 Base-Backbone interact. energy: -0.140 local terms energy: -149.774500 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -449.678610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.678610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.722332 (E_RNA) where: Base-Base interactions energy: -288.860 where: short stacking energy: -138.146 Base-Backbone interact. energy: -0.559 local terms energy: -160.302851 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -344.156615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.156615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.671411 (E_RNA) where: Base-Base interactions energy: -209.839 where: short stacking energy: -103.593 Base-Backbone interact. energy: 0.201 local terms energy: -135.033497 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -327.068084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.068084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.424941 (E_RNA) where: Base-Base interactions energy: -197.651 where: short stacking energy: -98.661 Base-Backbone interact. energy: -0.909 local terms energy: -128.864454 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -676.356461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.356461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.517528 (E_RNA) where: Base-Base interactions energy: -460.692 where: short stacking energy: -212.071 Base-Backbone interact. energy: -0.110 local terms energy: -215.715003 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -57.186 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -625.484934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.484934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.405628 (E_RNA) where: Base-Base interactions energy: -415.716 where: short stacking energy: -199.489 Base-Backbone interact. energy: -0.805 local terms energy: -217.885446 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -58.475 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: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -633.142175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.142175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.446326 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -193.525 Base-Backbone interact. energy: -1.212 local terms energy: -201.633834 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -56.294 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -588.551414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.551414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606179 (E_RNA) where: Base-Base interactions energy: -392.305 where: short stacking energy: -187.883 Base-Backbone interact. energy: -0.821 local terms energy: -195.480808 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -58.082 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -580.051993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.051993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.426162 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -193.709 Base-Backbone interact. energy: -0.113 local terms energy: -189.794342 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -56.640 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -486.932204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.932204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.501200 (E_RNA) where: Base-Base interactions energy: -325.370 where: short stacking energy: -134.389 Base-Backbone interact. energy: -0.478 local terms energy: -161.652923 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -427.329760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.329760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.436253 (E_RNA) where: Base-Base interactions energy: -265.245 where: short stacking energy: -139.232 Base-Backbone interact. energy: 1.075 local terms energy: -163.266464 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -26.227 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: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -445.706040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.706040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.423685 (E_RNA) where: Base-Base interactions energy: -299.604 where: short stacking energy: -143.332 Base-Backbone interact. energy: 0.356 local terms energy: -147.174945 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -331.086974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.086974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.259750 (E_RNA) where: Base-Base interactions energy: -219.751 where: short stacking energy: -93.139 Base-Backbone interact. energy: -0.985 local terms energy: -110.524006 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -327.794219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.794219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.100403 (E_RNA) where: Base-Base interactions energy: -196.853 where: short stacking energy: -98.273 Base-Backbone interact. energy: 1.076 local terms energy: -132.323183 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -14.724 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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -685.714922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.714922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.997602 (E_RNA) where: Base-Base interactions energy: -477.485 where: short stacking energy: -209.974 Base-Backbone interact. energy: -1.040 local terms energy: -207.472321 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -58.741 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: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -631.448257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.448257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.880590 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -185.349 Base-Backbone interact. energy: -0.456 local terms energy: -210.319210 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -51.397 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: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -606.465208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.465208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.790443 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -196.622 Base-Backbone interact. energy: 0.705 local terms energy: -203.448842 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -562.364622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.364622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.584317 (E_RNA) where: Base-Base interactions energy: -374.968 where: short stacking energy: -180.650 Base-Backbone interact. energy: 0.096 local terms energy: -187.712232 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -51.615 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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -582.613633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.613633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123413 (E_RNA) where: Base-Base interactions energy: -389.704 where: short stacking energy: -188.906 Base-Backbone interact. energy: 3.094 local terms energy: -196.513704 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -489.509562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.509562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.848323 (E_RNA) where: Base-Base interactions energy: -336.520 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.238 local terms energy: -153.090311 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -406.602891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.602891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.778630 (E_RNA) where: Base-Base interactions energy: -258.489 where: short stacking energy: -120.383 Base-Backbone interact. energy: 0.862 local terms energy: -149.151091 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -413.865554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.865554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.588807 (E_RNA) where: Base-Base interactions energy: -267.350 where: short stacking energy: -130.731 Base-Backbone interact. energy: 0.884 local terms energy: -148.123156 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -345.457921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.457921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.463580 (E_RNA) where: Base-Base interactions energy: -199.812 where: short stacking energy: -91.093 Base-Backbone interact. energy: -0.476 local terms energy: -145.175695 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -16.078 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: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -333.083018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.083018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.375147 (E_RNA) where: Base-Base interactions energy: -204.039 where: short stacking energy: -91.528 Base-Backbone interact. energy: 4.580 local terms energy: -133.915947 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -18.796 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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -666.701702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.701702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.903434 (E_RNA) where: Base-Base interactions energy: -455.639 where: short stacking energy: -199.308 Base-Backbone interact. energy: -0.616 local terms energy: -210.648107 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -53.170 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: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -634.021737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.021737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.074796 (E_RNA) where: Base-Base interactions energy: -439.114 where: short stacking energy: -193.041 Base-Backbone interact. energy: -0.803 local terms energy: -194.158045 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -51.334 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: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -592.346968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.346968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564779 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -196.215 Base-Backbone interact. energy: -0.099 local terms energy: -199.640798 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -583.364730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.364730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.584662 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -195.829 Base-Backbone interact. energy: -0.091 local terms energy: -199.992890 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -56.846 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: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -537.385608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.385608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.617561 (E_RNA) where: Base-Base interactions energy: -379.768 where: short stacking energy: -152.898 Base-Backbone interact. energy: -1.500 local terms energy: -156.349726 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -37.085 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: 120 Temperature: 1.150000 Total energy: -543.963166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.963166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.377310 (E_RNA) where: Base-Base interactions energy: -360.409 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.128 local terms energy: -183.840260 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -46.456 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: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -441.967575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.967575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.032682 (E_RNA) where: Base-Base interactions energy: -279.116 where: short stacking energy: -137.271 Base-Backbone interact. energy: -0.402 local terms energy: -162.514538 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -364.703048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.703048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.935634 (E_RNA) where: Base-Base interactions energy: -234.405 where: short stacking energy: -110.703 Base-Backbone interact. energy: -0.122 local terms energy: -130.408856 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -16.820 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: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -366.117113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.117113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.382462 (E_RNA) where: Base-Base interactions energy: -228.237 where: short stacking energy: -104.351 Base-Backbone interact. energy: 1.812 local terms energy: -139.957347 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -14.084 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: 120 Temperature: 1.350000 Total energy: -336.292946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.292946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.349865 (E_RNA) where: Base-Base interactions energy: -198.222 where: short stacking energy: -96.867 Base-Backbone interact. energy: 0.140 local terms energy: -138.267473 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -16.590 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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -697.035976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.035976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.478599 (E_RNA) where: Base-Base interactions energy: -477.804 where: short stacking energy: -213.192 Base-Backbone interact. energy: -0.237 local terms energy: -219.437759 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -57.091 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -636.654857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.654857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.219756 (E_RNA) where: Base-Base interactions energy: -425.656 where: short stacking energy: -199.235 Base-Backbone interact. energy: -1.848 local terms energy: -209.716028 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -51.479 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: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -571.399667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.642888 (E_RNA) where: Base-Base interactions energy: -373.656 where: short stacking energy: -183.075 Base-Backbone interact. energy: -0.590 local terms energy: -197.397269 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -568.286088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.286088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.606783 (E_RNA) where: Base-Base interactions energy: -379.550 where: short stacking energy: -188.352 Base-Backbone interact. energy: -0.074 local terms energy: -197.982730 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -58.614 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -536.205630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.205630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.279630 (E_RNA) where: Base-Base interactions energy: -362.955 where: short stacking energy: -153.529 Base-Backbone interact. energy: -1.316 local terms energy: -172.008326 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -533.944051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.944051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.229285 (E_RNA) where: Base-Base interactions energy: -346.459 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.146 local terms energy: -187.624345 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -437.264577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.264577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.792551 (E_RNA) where: Base-Base interactions energy: -277.798 where: short stacking energy: -131.963 Base-Backbone interact. energy: -0.160 local terms energy: -159.834152 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -381.256084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.256084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.426905 (E_RNA) where: Base-Base interactions energy: -241.966 where: short stacking energy: -106.173 Base-Backbone interact. energy: -0.429 local terms energy: -139.031759 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -366.378665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.378665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.568731 (E_RNA) where: Base-Base interactions energy: -209.695 where: short stacking energy: -98.761 Base-Backbone interact. energy: -0.172 local terms energy: -156.702435 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -353.940066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.940066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.138450 (E_RNA) where: Base-Base interactions energy: -217.362 where: short stacking energy: -98.483 Base-Backbone interact. energy: -0.075 local terms energy: -136.701088 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -15.879 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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -680.677619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.677619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.839295 (E_RNA) where: Base-Base interactions energy: -457.552 where: short stacking energy: -207.850 Base-Backbone interact. energy: -0.712 local terms energy: -222.575658 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -644.302829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.302829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.451379 (E_RNA) where: Base-Base interactions energy: -449.018 where: short stacking energy: -199.266 Base-Backbone interact. energy: 0.647 local terms energy: -196.079917 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -589.757165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.757165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.496094 (E_RNA) where: Base-Base interactions energy: -379.779 where: short stacking energy: -194.972 Base-Backbone interact. energy: -0.612 local terms energy: -210.105574 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -57.328 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -554.260585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.260585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.059319 (E_RNA) where: Base-Base interactions energy: -358.802 where: short stacking energy: -184.554 Base-Backbone interact. energy: -0.219 local terms energy: -204.037720 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: 8.799 (S_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: 122 Temperature: 1.100000 Total energy: -544.909593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.909593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.314737 (E_RNA) where: Base-Base interactions energy: -362.548 where: short stacking energy: -172.953 Base-Backbone interact. energy: 2.981 local terms energy: -185.747711 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -48.990 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: 122 Temperature: 1.150000 Total energy: -497.489812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.489812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.926957 (E_RNA) where: Base-Base interactions energy: -323.029 where: short stacking energy: -135.215 Base-Backbone interact. energy: -1.226 local terms energy: -173.671919 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -30.220 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: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -446.428837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.428837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.760128 (E_RNA) where: Base-Base interactions energy: -282.466 where: short stacking energy: -135.448 Base-Backbone interact. energy: -0.391 local terms energy: -163.902822 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -33.260 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: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -357.557025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.557025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.084565 (E_RNA) where: Base-Base interactions energy: -214.695 where: short stacking energy: -95.663 Base-Backbone interact. energy: -1.125 local terms energy: -142.264481 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -15.973 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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -364.357913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.357913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.476402 (E_RNA) where: Base-Base interactions energy: -223.845 where: short stacking energy: -91.933 Base-Backbone interact. energy: -1.457 local terms energy: -139.174788 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -15.974 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: 122 Temperature: 1.350000 Total energy: -360.999709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.999709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.053447 (E_RNA) where: Base-Base interactions energy: -226.671 where: short stacking energy: -101.374 Base-Backbone interact. energy: -0.330 local terms energy: -134.051678 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -666.335227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.335227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.040158 (E_RNA) where: Base-Base interactions energy: -456.089 where: short stacking energy: -211.544 Base-Backbone interact. energy: -0.738 local terms energy: -210.212264 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -53.208 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: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -624.222582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.222582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.246440 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -176.484 Base-Backbone interact. energy: -0.391 local terms energy: -195.583333 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -602.760661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.760661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.555919 (E_RNA) where: Base-Base interactions energy: -399.617 where: short stacking energy: -189.868 Base-Backbone interact. energy: -1.321 local terms energy: -202.618490 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -55.190 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -548.520488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.520488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.718858 (E_RNA) where: Base-Base interactions energy: -347.649 where: short stacking energy: -170.944 Base-Backbone interact. energy: 0.434 local terms energy: -201.503848 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -534.399100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.399100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.333617 (E_RNA) where: Base-Base interactions energy: -364.777 where: short stacking energy: -160.821 Base-Backbone interact. energy: 1.907 local terms energy: -180.464086 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -505.663413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.663413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.267168 (E_RNA) where: Base-Base interactions energy: -341.499 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.314 local terms energy: -164.453672 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -487.441111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.441111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.785235 (E_RNA) where: Base-Base interactions energy: -307.985 where: short stacking energy: -145.030 Base-Backbone interact. energy: -0.540 local terms energy: -179.260503 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -39.646 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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -378.094574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.094574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.226975 (E_RNA) where: Base-Base interactions energy: -228.372 where: short stacking energy: -101.339 Base-Backbone interact. energy: 0.396 local terms energy: -150.251462 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -24.520 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: 123 Temperature: 1.300000 Total energy: -354.816161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.816161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.989995 (E_RNA) where: Base-Base interactions energy: -232.274 where: short stacking energy: -107.231 Base-Backbone interact. energy: 2.625 local terms energy: -125.340911 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -326.989505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.989505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.158590 (E_RNA) where: Base-Base interactions energy: -204.266 where: short stacking energy: -94.100 Base-Backbone interact. energy: -0.493 local terms energy: -122.399394 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -11.776 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: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -638.139320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.139320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.707819 (E_RNA) where: Base-Base interactions energy: -433.320 where: short stacking energy: -185.617 Base-Backbone interact. energy: 0.511 local terms energy: -205.898579 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -47.298 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: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -632.665128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.665128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.919351 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -177.868 Base-Backbone interact. energy: -2.180 local terms energy: -200.770814 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -606.301931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.301931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.410810 (E_RNA) where: Base-Base interactions energy: -410.392 where: short stacking energy: -186.550 Base-Backbone interact. energy: -0.869 local terms energy: -195.150429 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -520.520006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.520006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.669477 (E_RNA) where: Base-Base interactions energy: -337.312 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.959 local terms energy: -182.398756 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -49.358 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: 124 Temperature: 1.100000 Total energy: -553.551777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.551777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132033 (E_RNA) where: Base-Base interactions energy: -375.400 where: short stacking energy: -180.828 Base-Backbone interact. energy: -0.554 local terms energy: -187.177529 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -53.541 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: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -491.163362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.163362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.499144 (E_RNA) where: Base-Base interactions energy: -340.063 where: short stacking energy: -133.850 Base-Backbone interact. energy: -0.401 local terms energy: -151.035024 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -30.011 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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -454.799172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.799172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.190471 (E_RNA) where: Base-Base interactions energy: -292.750 where: short stacking energy: -131.829 Base-Backbone interact. energy: -0.151 local terms energy: -162.290260 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -375.134960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.134960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.195275 (E_RNA) where: Base-Base interactions energy: -222.725 where: short stacking energy: -108.116 Base-Backbone interact. energy: -0.272 local terms energy: -152.197918 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -362.589969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.589969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.853481 (E_RNA) where: Base-Base interactions energy: -225.285 where: short stacking energy: -118.738 Base-Backbone interact. energy: 0.567 local terms energy: -138.135864 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -330.559995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.559995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.344560 (E_RNA) where: Base-Base interactions energy: -204.563 where: short stacking energy: -108.611 Base-Backbone interact. energy: -0.385 local terms energy: -126.396298 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -17.942 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: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -662.413695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.413695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.357271 (E_RNA) where: Base-Base interactions energy: -454.146 where: short stacking energy: -201.342 Base-Backbone interact. energy: -0.779 local terms energy: -208.432967 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -50.241 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: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -610.102583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.102583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.470604 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -198.492 Base-Backbone interact. energy: -0.467 local terms energy: -192.053809 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -52.218 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: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -636.016793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.016793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.084589 (E_RNA) where: Base-Base interactions energy: -430.946 where: short stacking energy: -190.090 Base-Backbone interact. energy: -0.416 local terms energy: -204.722825 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.474 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: 125 Temperature: 1.050000 Total energy: -548.496942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.496942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.069497 (E_RNA) where: Base-Base interactions energy: -367.979 where: short stacking energy: -177.489 Base-Backbone interact. energy: -0.469 local terms energy: -189.621879 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 9.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -533.221346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.221346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.694982 (E_RNA) where: Base-Base interactions energy: -350.686 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.891 local terms energy: -182.118306 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -48.537 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: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -500.230257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.230257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.406560 (E_RNA) where: Base-Base interactions energy: -334.688 where: short stacking energy: -148.124 Base-Backbone interact. energy: -1.158 local terms energy: -164.560822 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -434.822948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.822948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.894052 (E_RNA) where: Base-Base interactions energy: -280.788 where: short stacking energy: -115.919 Base-Backbone interact. energy: 0.662 local terms energy: -154.768603 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -23.932 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: 125 Temperature: 1.250000 Total energy: -368.077190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.077190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.687791 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -103.636 Base-Backbone interact. energy: 0.282 local terms energy: -143.487288 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -340.409602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.409602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.758913 (E_RNA) where: Base-Base interactions energy: -200.989 where: short stacking energy: -97.532 Base-Backbone interact. energy: -0.947 local terms energy: -138.823001 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -17.121 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: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -370.504819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.504819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.653542 (E_RNA) where: Base-Base interactions energy: -252.309 where: short stacking energy: -121.229 Base-Backbone interact. energy: 1.423 local terms energy: -119.767333 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -20.363 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: 126 Temperature: 0.900000 Total energy: -657.661194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.661194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.670499 (E_RNA) where: Base-Base interactions energy: -453.920 where: short stacking energy: -200.861 Base-Backbone interact. energy: 0.467 local terms energy: -205.217587 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -53.323 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -617.072046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.072046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.123049 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -201.573 Base-Backbone interact. energy: 0.079 local terms energy: -196.436315 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -631.516383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.516383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.817132 (E_RNA) where: Base-Base interactions energy: -436.536 where: short stacking energy: -194.054 Base-Backbone interact. energy: -0.758 local terms energy: -194.523622 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -549.260870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.260870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.807083 (E_RNA) where: Base-Base interactions energy: -368.423 where: short stacking energy: -185.423 Base-Backbone interact. energy: -0.127 local terms energy: -191.256927 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -55.003 Dist. restrs. and SS energy: 10.546 (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: 126 Temperature: 1.100000 Total energy: -524.176839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.176839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.492052 (E_RNA) where: Base-Base interactions energy: -340.607 where: short stacking energy: -156.501 Base-Backbone interact. energy: 4.077 local terms energy: -187.962924 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -500.359709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.359709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.580350 (E_RNA) where: Base-Base interactions energy: -323.444 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.485 local terms energy: -176.651550 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -36.078 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: 126 Temperature: 1.200000 Total energy: -424.548220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.548220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.357496 (E_RNA) where: Base-Base interactions energy: -269.804 where: short stacking energy: -119.015 Base-Backbone interact. energy: -0.542 local terms energy: -155.012123 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -377.725702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.725702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.020618 (E_RNA) where: Base-Base interactions energy: -224.822 where: short stacking energy: -99.637 Base-Backbone interact. energy: 0.964 local terms energy: -154.162996 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -340.209177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.209177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.991973 (E_RNA) where: Base-Base interactions energy: -205.623 where: short stacking energy: -92.606 Base-Backbone interact. energy: -0.186 local terms energy: -135.183225 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -318.021442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.021442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.055071 (E_RNA) where: Base-Base interactions energy: -184.695 where: short stacking energy: -85.965 Base-Backbone interact. energy: -0.735 local terms energy: -132.625138 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -13.068 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -653.935288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.935288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.370725 (E_RNA) where: Base-Base interactions energy: -449.159 where: short stacking energy: -209.297 Base-Backbone interact. energy: 1.168 local terms energy: -206.379540 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -636.499453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.499453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.559033 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -197.272 Base-Backbone interact. energy: -0.244 local terms energy: -199.507918 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -51.928 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: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -591.191808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.191808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.512367 (E_RNA) where: Base-Base interactions energy: -393.392 where: short stacking energy: -191.002 Base-Backbone interact. energy: -0.562 local terms energy: -197.557891 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -55.396 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -534.550755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.550755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.338012 (E_RNA) where: Base-Base interactions energy: -364.329 where: short stacking energy: -167.763 Base-Backbone interact. energy: 1.500 local terms energy: -181.509124 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 9.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -498.827260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.827260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.950261 (E_RNA) where: Base-Base interactions energy: -334.148 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.581 local terms energy: -164.221081 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -33.945 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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -537.595374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.595374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.658929 (E_RNA) where: Base-Base interactions energy: -376.358 where: short stacking energy: -145.516 Base-Backbone interact. energy: 0.851 local terms energy: -162.152819 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -435.246016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.246016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.552117 (E_RNA) where: Base-Base interactions energy: -277.704 where: short stacking energy: -139.346 Base-Backbone interact. energy: -0.180 local terms energy: -157.668311 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -32.145 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: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -359.190292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.190292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.667492 (E_RNA) where: Base-Base interactions energy: -215.363 where: short stacking energy: -122.604 Base-Backbone interact. energy: -0.517 local terms energy: -143.787459 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -24.301 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: 127 Temperature: 1.300000 Total energy: -339.628868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.628868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.925133 (E_RNA) where: Base-Base interactions energy: -199.766 where: short stacking energy: -92.259 Base-Backbone interact. energy: -1.208 local terms energy: -138.951401 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -321.795731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.795731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.887670 (E_RNA) where: Base-Base interactions energy: -191.071 where: short stacking energy: -88.726 Base-Backbone interact. energy: -0.596 local terms energy: -130.220339 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -654.539391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.539391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.047777 (E_RNA) where: Base-Base interactions energy: -445.971 where: short stacking energy: -203.540 Base-Backbone interact. energy: -0.362 local terms energy: -208.714560 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -57.379 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -660.197219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.197219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.806009 (E_RNA) where: Base-Base interactions energy: -456.471 where: short stacking energy: -208.998 Base-Backbone interact. energy: -0.589 local terms energy: -203.746531 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -56.372 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: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -612.621485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.621485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.767894 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -201.244 Base-Backbone interact. energy: -0.074 local terms energy: -207.885774 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -58.437 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -529.813982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.813982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.857204 (E_RNA) where: Base-Base interactions energy: -346.433 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.740 local terms energy: -191.683524 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 9.043 (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: 128 Temperature: 1.100000 Total energy: -498.446630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.446630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.706620 (E_RNA) where: Base-Base interactions energy: -324.629 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.594 local terms energy: -173.483355 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -35.837 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: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -517.290670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.290670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.363063 (E_RNA) where: Base-Base interactions energy: -331.254 where: short stacking energy: -139.871 Base-Backbone interact. energy: -0.493 local terms energy: -185.616502 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -455.232378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.232378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.291787 (E_RNA) where: Base-Base interactions energy: -301.119 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.360 local terms energy: -153.812909 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -382.063652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.063652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.067220 (E_RNA) where: Base-Base interactions energy: -248.043 where: short stacking energy: -104.631 Base-Backbone interact. energy: 0.231 local terms energy: -134.255148 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -366.329974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.329974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.912692 (E_RNA) where: Base-Base interactions energy: -226.594 where: short stacking energy: -115.131 Base-Backbone interact. energy: -0.382 local terms energy: -139.937005 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -338.464414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.464414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.844376 (E_RNA) where: Base-Base interactions energy: -213.867 where: short stacking energy: -100.681 Base-Backbone interact. energy: -0.695 local terms energy: -124.282799 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -20.784 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: 129 Temperature: 0.900000 Total energy: -655.938332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.938332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.015688 (E_RNA) where: Base-Base interactions energy: -449.652 where: short stacking energy: -206.185 Base-Backbone interact. energy: 0.337 local terms energy: -206.700788 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -671.170128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.170128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.394789 (E_RNA) where: Base-Base interactions energy: -457.019 where: short stacking energy: -211.373 Base-Backbone interact. energy: -0.152 local terms energy: -214.224255 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -58.268 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -589.999352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.179505 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -201.829 Base-Backbone interact. energy: -0.152 local terms energy: -199.174687 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -549.751184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.751184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.000169 (E_RNA) where: Base-Base interactions energy: -372.202 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.195 local terms energy: -187.603062 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 10.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -510.924395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.924395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.919374 (E_RNA) where: Base-Base interactions energy: -347.343 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.775 local terms energy: -163.801181 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -572.861493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.861493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.177782 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.048 local terms energy: -187.447129 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -456.653304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.653304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.869461 (E_RNA) where: Base-Base interactions energy: -296.904 where: short stacking energy: -141.949 Base-Backbone interact. energy: -0.526 local terms energy: -159.439413 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -351.917048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.917048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.175922 (E_RNA) where: Base-Base interactions energy: -212.246 where: short stacking energy: -108.325 Base-Backbone interact. energy: 1.439 local terms energy: -141.369196 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -333.583456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.583456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.695433 (E_RNA) where: Base-Base interactions energy: -191.124 where: short stacking energy: -92.675 Base-Backbone interact. energy: -0.300 local terms energy: -142.271097 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -352.989161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.989161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.099978 (E_RNA) where: Base-Base interactions energy: -229.493 where: short stacking energy: -100.742 Base-Backbone interact. energy: -0.510 local terms energy: -123.096382 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -15.759 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: 130 Temperature: 0.900000 Total energy: -686.327460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.327460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.122719 (E_RNA) where: Base-Base interactions energy: -483.437 where: short stacking energy: -213.562 Base-Backbone interact. energy: -0.374 local terms energy: -203.311878 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -55.334 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -637.993075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.993075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.097407 (E_RNA) where: Base-Base interactions energy: -436.158 where: short stacking energy: -206.672 Base-Backbone interact. energy: 0.104 local terms energy: -202.043760 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -57.676 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: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -588.616003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755004 (E_RNA) where: Base-Base interactions energy: -400.874 where: short stacking energy: -203.649 Base-Backbone interact. energy: -0.019 local terms energy: -187.862256 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -550.355008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.355008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.129002 (E_RNA) where: Base-Base interactions energy: -372.627 where: short stacking energy: -176.498 Base-Backbone interact. energy: 1.076 local terms energy: -187.578742 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 8.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -574.212298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.381007 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -166.745 Base-Backbone interact. energy: 1.380 local terms energy: -180.199634 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -521.181490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.181490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313356 (E_RNA) where: Base-Base interactions energy: -339.296 where: short stacking energy: -145.697 Base-Backbone interact. energy: 0.990 local terms energy: -183.006785 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -41.189 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: 130 Temperature: 1.200000 Total energy: -473.290435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.290435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.294514 (E_RNA) where: Base-Base interactions energy: -296.771 where: short stacking energy: -142.762 Base-Backbone interact. energy: -0.254 local terms energy: -176.269277 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -43.791 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: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -368.904262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.904262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.912475 (E_RNA) where: Base-Base interactions energy: -228.714 where: short stacking energy: -107.735 Base-Backbone interact. energy: -0.685 local terms energy: -139.514218 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -16.966 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: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -365.773580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.773580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.866767 (E_RNA) where: Base-Base interactions energy: -217.108 where: short stacking energy: -100.871 Base-Backbone interact. energy: -0.339 local terms energy: -148.419686 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -350.588944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.588944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.149118 (E_RNA) where: Base-Base interactions energy: -206.367 where: short stacking energy: -92.542 Base-Backbone interact. energy: -1.613 local terms energy: -143.169610 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -21.133 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -679.908437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.908437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.877014 (E_RNA) where: Base-Base interactions energy: -467.442 where: short stacking energy: -211.537 Base-Backbone interact. energy: -1.305 local terms energy: -212.129641 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -56.570 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -661.120440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.120440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.213483 (E_RNA) where: Base-Base interactions energy: -460.207 where: short stacking energy: -207.419 Base-Backbone interact. energy: -0.674 local terms energy: -200.332220 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -600.062384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.062384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.727546 (E_RNA) where: Base-Base interactions energy: -392.622 where: short stacking energy: -195.152 Base-Backbone interact. energy: 1.156 local terms energy: -209.261520 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -58.907 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: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -584.951972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.951972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.362332 (E_RNA) where: Base-Base interactions energy: -392.362 where: short stacking energy: -181.141 Base-Backbone interact. energy: -0.990 local terms energy: -192.009782 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -43.857 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: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -539.504529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.504529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.095635 (E_RNA) where: Base-Base interactions energy: -358.282 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.123 local terms energy: -190.690305 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -45.770 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: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -528.133856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.133856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.346049 (E_RNA) where: Base-Base interactions energy: -364.033 where: short stacking energy: -143.939 Base-Backbone interact. energy: -0.714 local terms energy: -163.598354 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -36.247 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: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -462.767857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.767857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.840739 (E_RNA) where: Base-Base interactions energy: -294.459 where: short stacking energy: -126.967 Base-Backbone interact. energy: -0.671 local terms energy: -167.710251 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -33.375 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: 131 Temperature: 1.250000 Total energy: -382.250749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.250749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.341111 (E_RNA) where: Base-Base interactions energy: -234.529 where: short stacking energy: -109.298 Base-Backbone interact. energy: 0.182 local terms energy: -147.994206 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -362.414864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.414864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.085676 (E_RNA) where: Base-Base interactions energy: -204.308 where: short stacking energy: -112.333 Base-Backbone interact. energy: 1.415 local terms energy: -160.192690 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -347.531626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.531626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.573900 (E_RNA) where: Base-Base interactions energy: -222.074 where: short stacking energy: -100.186 Base-Backbone interact. energy: -1.090 local terms energy: -124.410683 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -18.289 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: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -680.229261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.229261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.666914 (E_RNA) where: Base-Base interactions energy: -473.573 where: short stacking energy: -211.035 Base-Backbone interact. energy: 1.135 local terms energy: -208.228957 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -58.191 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: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -627.490137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.490137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.990819 (E_RNA) where: Base-Base interactions energy: -439.065 where: short stacking energy: -192.132 Base-Backbone interact. energy: -0.972 local terms energy: -187.953277 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -47.525 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: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -609.053107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.053107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.158560 (E_RNA) where: Base-Base interactions energy: -420.071 where: short stacking energy: -188.137 Base-Backbone interact. energy: -0.014 local terms energy: -189.073499 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -54.696 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: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -593.486499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.486499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525248 (E_RNA) where: Base-Base interactions energy: -388.499 where: short stacking energy: -190.825 Base-Backbone interact. energy: -0.023 local terms energy: -205.003064 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -536.363863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.363863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.566281 (E_RNA) where: Base-Base interactions energy: -362.719 where: short stacking energy: -172.916 Base-Backbone interact. energy: -1.702 local terms energy: -172.145080 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -512.794302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.794302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.684974 (E_RNA) where: Base-Base interactions energy: -336.626 where: short stacking energy: -147.771 Base-Backbone interact. energy: -1.083 local terms energy: -184.975362 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 9.891 (S_DIST_RNA) chem. 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: -456.120937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.120937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.501460 (E_RNA) where: Base-Base interactions energy: -295.178 where: short stacking energy: -138.645 Base-Backbone interact. energy: 0.090 local terms energy: -162.413426 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -389.887875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.887875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.394964 (E_RNA) where: Base-Base interactions energy: -242.993 where: short stacking energy: -107.279 Base-Backbone interact. energy: -0.779 local terms energy: -146.622644 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -374.278643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.278643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.717507 (E_RNA) where: Base-Base interactions energy: -237.268 where: short stacking energy: -119.609 Base-Backbone interact. energy: 0.497 local terms energy: -137.947416 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -30.469 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: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -338.607903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.607903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.915238 (E_RNA) where: Base-Base interactions energy: -198.593 where: short stacking energy: -92.645 Base-Backbone interact. energy: -0.977 local terms energy: -139.345619 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -689.778812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.778812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.044753 (E_RNA) where: Base-Base interactions energy: -463.848 where: short stacking energy: -202.711 Base-Backbone interact. energy: 0.158 local terms energy: -226.354170 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -58.898 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -641.055556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.055556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.479220 (E_RNA) where: Base-Base interactions energy: -441.906 where: short stacking energy: -195.754 Base-Backbone interact. energy: -0.614 local terms energy: -198.958658 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -629.377685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.377685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.059023 (E_RNA) where: Base-Base interactions energy: -428.357 where: short stacking energy: -191.396 Base-Backbone interact. energy: -0.579 local terms energy: -201.122637 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -48.466 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: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -527.615900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.615900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.975266 (E_RNA) where: Base-Base interactions energy: -371.578 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.424 local terms energy: -155.973264 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -34.628 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: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -574.494243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.555553 (E_RNA) where: Base-Base interactions energy: -389.895 where: short stacking energy: -177.767 Base-Backbone interact. energy: -0.154 local terms energy: -184.506735 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -46.504 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: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -514.195539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.195539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.279041 (E_RNA) where: Base-Base interactions energy: -345.930 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.540 local terms energy: -176.808782 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 9.084 (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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -456.125449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.125449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.798047 (E_RNA) where: Base-Base interactions energy: -278.628 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.202 local terms energy: -177.967413 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -35.766 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: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -422.568145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.568145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.900016 (E_RNA) where: Base-Base interactions energy: -259.804 where: short stacking energy: -130.849 Base-Backbone interact. energy: 2.165 local terms energy: -165.261461 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -360.823404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.823404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.959857 (E_RNA) where: Base-Base interactions energy: -206.873 where: short stacking energy: -110.874 Base-Backbone interact. energy: -1.955 local terms energy: -152.132822 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -345.665192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.665192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.832602 (E_RNA) where: Base-Base interactions energy: -205.653 where: short stacking energy: -98.780 Base-Backbone interact. energy: -0.832 local terms energy: -139.347771 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -17.225 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: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -679.878011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.878011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.065083 (E_RNA) where: Base-Base interactions energy: -466.105 where: short stacking energy: -215.465 Base-Backbone interact. energy: -0.435 local terms energy: -213.524380 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -59.767 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -648.527320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.527320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.763072 (E_RNA) where: Base-Base interactions energy: -441.133 where: short stacking energy: -202.416 Base-Backbone interact. energy: -1.592 local terms energy: -206.038260 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -55.243 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -594.662299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.662299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.960263 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.265 local terms energy: -191.202638 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -39.551 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: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -512.205778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.205778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.474820 (E_RNA) where: Base-Base interactions energy: -350.989 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.701 local terms energy: -160.784435 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -568.190803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.190803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.470180 (E_RNA) where: Base-Base interactions energy: -382.173 where: short stacking energy: -176.673 Base-Backbone interact. energy: -0.227 local terms energy: -186.070030 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -511.899949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.899949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.181092 (E_RNA) where: Base-Base interactions energy: -351.508 where: short stacking energy: -152.872 Base-Backbone interact. energy: -1.283 local terms energy: -168.389838 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -432.315660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.315660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.565029 (E_RNA) where: Base-Base interactions energy: -280.556 where: short stacking energy: -135.079 Base-Backbone interact. energy: -0.461 local terms energy: -151.547703 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -377.063606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.063606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.373361 (E_RNA) where: Base-Base interactions energy: -233.791 where: short stacking energy: -112.560 Base-Backbone interact. energy: 0.101 local terms energy: -143.683121 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -25.105 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: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -379.065400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.065400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.324563 (E_RNA) where: Base-Base interactions energy: -239.311 where: short stacking energy: -115.565 Base-Backbone interact. energy: 0.171 local terms energy: -140.185317 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -340.707680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.707680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.200848 (E_RNA) where: Base-Base interactions energy: -197.984 where: short stacking energy: -101.646 Base-Backbone interact. energy: 0.232 local terms energy: -143.449312 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -666.301726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.301726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.772753 (E_RNA) where: Base-Base interactions energy: -456.701 where: short stacking energy: -202.794 Base-Backbone interact. energy: -0.120 local terms energy: -209.951807 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -60.942 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: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -632.744964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.744964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.202145 (E_RNA) where: Base-Base interactions energy: -428.199 where: short stacking energy: -188.601 Base-Backbone interact. energy: 0.382 local terms energy: -205.385251 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -623.905191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.905191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.252672 (E_RNA) where: Base-Base interactions energy: -431.346 where: short stacking energy: -181.351 Base-Backbone interact. energy: -0.123 local terms energy: -192.783573 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -561.529802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.529802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.995885 (E_RNA) where: Base-Base interactions energy: -372.935 where: short stacking energy: -165.028 Base-Backbone interact. energy: 0.447 local terms energy: -189.507833 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -502.269160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.269160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.398263 (E_RNA) where: Base-Base interactions energy: -338.937 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.716 local terms energy: -162.745811 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -513.518516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.518516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.564544 (E_RNA) where: Base-Base interactions energy: -347.853 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.605 local terms energy: -174.106411 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 9.046 (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: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -443.580056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.580056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.784039 (E_RNA) where: Base-Base interactions energy: -284.733 where: short stacking energy: -144.744 Base-Backbone interact. energy: 0.694 local terms energy: -159.744681 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -31.930 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: 135 Temperature: 1.250000 Total energy: -384.196465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.196465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.313705 (E_RNA) where: Base-Base interactions energy: -231.653 where: short stacking energy: -112.333 Base-Backbone interact. energy: 1.360 local terms energy: -154.020611 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -27.618 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: 135 Temperature: 1.300000 Total energy: -362.472327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.472327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.530341 (E_RNA) where: Base-Base interactions energy: -224.346 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.241 local terms energy: -137.943753 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -20.210 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: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -347.146910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.146910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.352259 (E_RNA) where: Base-Base interactions energy: -208.277 where: short stacking energy: -97.873 Base-Backbone interact. energy: -1.351 local terms energy: -137.724877 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -23.911 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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -673.765018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.765018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.142466 (E_RNA) where: Base-Base interactions energy: -459.790 where: short stacking energy: -208.386 Base-Backbone interact. energy: -0.354 local terms energy: -213.997696 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -55.079 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -638.248259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.248259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.857579 (E_RNA) where: Base-Base interactions energy: -432.388 where: short stacking energy: -192.469 Base-Backbone interact. energy: -0.624 local terms energy: -205.845296 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -55.489 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: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -611.135446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.135446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.397475 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -193.701 Base-Backbone interact. energy: -0.422 local terms energy: -206.102805 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -559.538204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.658556 (E_RNA) where: Base-Base interactions energy: -370.000 where: short stacking energy: -174.283 Base-Backbone interact. energy: -0.306 local terms energy: -189.352692 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -46.291 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: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -538.002290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.002290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161345 (E_RNA) where: Base-Base interactions energy: -365.731 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.206 local terms energy: -182.223793 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -51.346 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: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -499.837929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.837929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.608191 (E_RNA) where: Base-Base interactions energy: -329.529 where: short stacking energy: -147.424 Base-Backbone interact. energy: -1.230 local terms energy: -169.849627 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -459.811976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.811976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.934474 (E_RNA) where: Base-Base interactions energy: -291.276 where: short stacking energy: -145.685 Base-Backbone interact. energy: -1.089 local terms energy: -168.569288 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -380.272265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.272265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.365690 (E_RNA) where: Base-Base interactions energy: -235.644 where: short stacking energy: -109.407 Base-Backbone interact. energy: -0.419 local terms energy: -144.302335 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -336.705709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.705709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.024358 (E_RNA) where: Base-Base interactions energy: -203.197 where: short stacking energy: -94.533 Base-Backbone interact. energy: -0.683 local terms energy: -133.144412 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -328.801168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.801168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.164918 (E_RNA) where: Base-Base interactions energy: -207.011 where: short stacking energy: -93.779 Base-Backbone interact. energy: -0.883 local terms energy: -121.271056 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -8.121 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: 137 Temperature: 0.900000 Total energy: -662.662836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.662836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.835146 (E_RNA) where: Base-Base interactions energy: -457.887 where: short stacking energy: -205.524 Base-Backbone interact. energy: -0.526 local terms energy: -204.422428 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -56.107 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -615.980488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.980488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.009378 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -179.146 Base-Backbone interact. energy: -0.993 local terms energy: -201.234046 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -623.579098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.579098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.835522 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -189.452 Base-Backbone interact. energy: -1.417 local terms energy: -189.526295 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -55.609 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -562.870473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.870473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.394631 (E_RNA) where: Base-Base interactions energy: -374.320 where: short stacking energy: -190.634 Base-Backbone interact. energy: 0.273 local terms energy: -198.347134 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -59.090 Dist. restrs. and SS energy: 9.524 (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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -551.190999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.190999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.296025 (E_RNA) where: Base-Base interactions energy: -358.631 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.164 local terms energy: -192.500193 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -53.495 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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -472.481065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.481065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.840674 (E_RNA) where: Base-Base interactions energy: -317.567 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.318 local terms energy: -154.955655 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -35.525 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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -485.755290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.755290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.608067 (E_RNA) where: Base-Base interactions energy: -311.340 where: short stacking energy: -140.973 Base-Backbone interact. energy: -1.151 local terms energy: -174.116886 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -377.309979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.309979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.385453 (E_RNA) where: Base-Base interactions energy: -229.908 where: short stacking energy: -105.556 Base-Backbone interact. energy: -0.066 local terms energy: -147.411048 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -18.277 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: 137 Temperature: 1.300000 Total energy: -374.057900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.057900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.323446 (E_RNA) where: Base-Base interactions energy: -249.705 where: short stacking energy: -109.699 Base-Backbone interact. energy: -1.094 local terms energy: -123.524427 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -342.729524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.729524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.884964 (E_RNA) where: Base-Base interactions energy: -203.470 where: short stacking energy: -98.359 Base-Backbone interact. energy: -0.813 local terms energy: -138.602189 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -631.604818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.604818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.792706 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -189.669 Base-Backbone interact. energy: 0.234 local terms energy: -210.303569 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -58.444 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -663.133181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.133181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.003854 (E_RNA) where: Base-Base interactions energy: -446.078 where: short stacking energy: -195.556 Base-Backbone interact. energy: -0.975 local terms energy: -216.950251 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -58.105 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: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -608.461045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.461045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.983287 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.360 local terms energy: -195.898364 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -51.067 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: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -542.972124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.972124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.683254 (E_RNA) where: Base-Base interactions energy: -369.422 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.931 local terms energy: -182.329819 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 9.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -548.650820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.650820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.674026 (E_RNA) where: Base-Base interactions energy: -347.216 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.142 local terms energy: -201.315570 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -545.468374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.468374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.595052 (E_RNA) where: Base-Base interactions energy: -363.031 where: short stacking energy: -171.824 Base-Backbone interact. energy: -0.028 local terms energy: -182.535467 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -437.563958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.563958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.747854 (E_RNA) where: Base-Base interactions energy: -275.841 where: short stacking energy: -132.011 Base-Backbone interact. energy: 1.459 local terms energy: -163.365196 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -341.961624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.961624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.399788 (E_RNA) where: Base-Base interactions energy: -211.247 where: short stacking energy: -111.567 Base-Backbone interact. energy: 1.749 local terms energy: -132.901466 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -350.444208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.444208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.626507 (E_RNA) where: Base-Base interactions energy: -201.156 where: short stacking energy: -90.889 Base-Backbone interact. energy: -0.219 local terms energy: -149.252046 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -18.021 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: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -356.556358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.556358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.244235 (E_RNA) where: Base-Base interactions energy: -211.390 where: short stacking energy: -98.457 Base-Backbone interact. energy: 1.693 local terms energy: -147.547658 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -664.271280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.271280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.313074 (E_RNA) where: Base-Base interactions energy: -450.364 where: short stacking energy: -210.747 Base-Backbone interact. energy: -1.590 local terms energy: -212.358323 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -55.921 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -645.553333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.553333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.391042 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -193.205 Base-Backbone interact. energy: -0.777 local terms energy: -205.294655 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -624.493986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.493986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.672216 (E_RNA) where: Base-Base interactions energy: -425.422 where: short stacking energy: -181.174 Base-Backbone interact. energy: -0.907 local terms energy: -198.342391 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -53.698 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -538.591917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.591917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.910918 (E_RNA) where: Base-Base interactions energy: -367.992 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.719 local terms energy: -178.199446 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -547.526653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.526653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.034755 (E_RNA) where: Base-Base interactions energy: -364.414 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.803 local terms energy: -182.817373 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -42.384 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: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -524.424527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.424527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.580714 (E_RNA) where: Base-Base interactions energy: -358.527 where: short stacking energy: -181.413 Base-Backbone interact. energy: -0.127 local terms energy: -165.927041 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -46.413 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: 139 Temperature: 1.200000 Total energy: -441.908521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.908521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.031414 (E_RNA) where: Base-Base interactions energy: -285.450 where: short stacking energy: -138.751 Base-Backbone interact. energy: -0.551 local terms energy: -156.030436 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -35.802 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -396.113076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.113076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.541747 (E_RNA) where: Base-Base interactions energy: -243.248 where: short stacking energy: -120.310 Base-Backbone interact. energy: 1.364 local terms energy: -154.658316 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -372.822055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.822055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.006310 (E_RNA) where: Base-Base interactions energy: -240.623 where: short stacking energy: -94.085 Base-Backbone interact. energy: -1.928 local terms energy: -130.455276 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -6.665 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: 139 Temperature: 1.350000 Total energy: -327.824588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.824588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.041009 (E_RNA) where: Base-Base interactions energy: -203.459 where: short stacking energy: -100.584 Base-Backbone interact. energy: -0.191 local terms energy: -124.390955 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -10.118 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: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -670.072491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.072491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.724486 (E_RNA) where: Base-Base interactions energy: -472.920 where: short stacking energy: -207.725 Base-Backbone interact. energy: -0.782 local terms energy: -197.022582 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -53.977 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -620.248918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.248918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.552014 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -186.744 Base-Backbone interact. energy: 1.370 local terms energy: -186.001440 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -47.731 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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -631.039461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.039461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.082043 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -189.713 Base-Backbone interact. energy: -1.320 local terms energy: -195.125831 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -52.106 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: 140 Temperature: 1.050000 Total energy: -540.350378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.350378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.241780 (E_RNA) where: Base-Base interactions energy: -358.678 where: short stacking energy: -172.134 Base-Backbone interact. energy: -0.346 local terms energy: -191.217502 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 9.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -545.314529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.314529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.478698 (E_RNA) where: Base-Base interactions energy: -360.753 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.072 local terms energy: -184.652744 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -509.755986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.755986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.811248 (E_RNA) where: Base-Base interactions energy: -343.789 where: short stacking energy: -150.513 Base-Backbone interact. energy: 3.289 local terms energy: -169.311068 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -446.008888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.008888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.742607 (E_RNA) where: Base-Base interactions energy: -277.098 where: short stacking energy: -140.456 Base-Backbone interact. energy: 0.019 local terms energy: -169.663672 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -408.997895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.997895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.023990 (E_RNA) where: Base-Base interactions energy: -256.019 where: short stacking energy: -106.119 Base-Backbone interact. energy: -1.798 local terms energy: -151.206481 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -25.032 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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -345.505281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.505281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.939503 (E_RNA) where: Base-Base interactions energy: -209.747 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.982 local terms energy: -135.210497 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -323.828369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.828369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.917837 (E_RNA) where: Base-Base interactions energy: -214.145 where: short stacking energy: -105.939 Base-Backbone interact. energy: 0.759 local terms energy: -110.532258 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -665.298492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.298492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.496717 (E_RNA) where: Base-Base interactions energy: -458.765 where: short stacking energy: -200.089 Base-Backbone interact. energy: 0.220 local terms energy: -207.951547 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -642.066817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.066817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.137656 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -198.061 Base-Backbone interact. energy: -1.462 local terms energy: -200.405860 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -53.280 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: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -611.404805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.404805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.854772 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -188.876 Base-Backbone interact. energy: -0.252 local terms energy: -188.635147 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -531.701278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.045995 (E_RNA) where: Base-Base interactions energy: -365.195 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.494 local terms energy: -176.356367 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 10.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -490.969156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.969156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.271158 (E_RNA) where: Base-Base interactions energy: -316.312 where: short stacking energy: -144.859 Base-Backbone interact. energy: -0.026 local terms energy: -174.932822 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -427.026847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.026847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.110345 (E_RNA) where: Base-Base interactions energy: -269.919 where: short stacking energy: -137.330 Base-Backbone interact. energy: 0.904 local terms energy: -158.095672 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -427.299507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.299507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.843247 (E_RNA) where: Base-Base interactions energy: -271.430 where: short stacking energy: -127.173 Base-Backbone interact. energy: -0.633 local terms energy: -155.779725 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -414.087997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.087997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.802497 (E_RNA) where: Base-Base interactions energy: -262.822 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.314 local terms energy: -151.667266 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -24.271 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: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -364.925635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.925635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.957153 (E_RNA) where: Base-Base interactions energy: -225.673 where: short stacking energy: -100.839 Base-Backbone interact. energy: -0.498 local terms energy: -138.785784 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -23.498 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: 141 Temperature: 1.350000 Total energy: -316.648175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.648175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.055471 (E_RNA) where: Base-Base interactions energy: -204.048 where: short stacking energy: -90.767 Base-Backbone interact. energy: -1.348 local terms energy: -111.659190 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -12.808 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -663.157815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.157815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.601748 (E_RNA) where: Base-Base interactions energy: -454.709 where: short stacking energy: -197.172 Base-Backbone interact. energy: -0.715 local terms energy: -208.177307 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -56.205 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -632.863408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.863408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.277630 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -186.118 Base-Backbone interact. energy: -1.108 local terms energy: -202.456915 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -621.916073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.916073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.458163 (E_RNA) where: Base-Base interactions energy: -425.479 where: short stacking energy: -187.224 Base-Backbone interact. energy: -0.653 local terms energy: -196.326084 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -53.625 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: 142 Temperature: 1.050000 Total energy: -531.734222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.734222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.265045 (E_RNA) where: Base-Base interactions energy: -365.018 where: short stacking energy: -166.107 Base-Backbone interact. energy: 0.022 local terms energy: -176.268420 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 9.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -511.689558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.689558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.927243 (E_RNA) where: Base-Base interactions energy: -326.363 where: short stacking energy: -152.289 Base-Backbone interact. energy: -0.392 local terms energy: -185.172407 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -452.447035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.447035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.805885 (E_RNA) where: Base-Base interactions energy: -289.293 where: short stacking energy: -140.999 Base-Backbone interact. energy: 0.263 local terms energy: -163.775576 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -407.420444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.420444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.671924 (E_RNA) where: Base-Base interactions energy: -257.365 where: short stacking energy: -134.604 Base-Backbone interact. energy: 0.190 local terms energy: -150.496109 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -29.875 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: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -430.856269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.856269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.552125 (E_RNA) where: Base-Base interactions energy: -263.529 where: short stacking energy: -128.515 Base-Backbone interact. energy: -0.456 local terms energy: -167.567925 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -29.073 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: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -332.921473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.921473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.304772 (E_RNA) where: Base-Base interactions energy: -191.051 where: short stacking energy: -88.476 Base-Backbone interact. energy: -0.936 local terms energy: -141.317378 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -327.705205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.705205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.892172 (E_RNA) where: Base-Base interactions energy: -213.769 where: short stacking energy: -98.230 Base-Backbone interact. energy: 0.401 local terms energy: -114.524464 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -676.075552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.075552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.870015 (E_RNA) where: Base-Base interactions energy: -464.734 where: short stacking energy: -204.115 Base-Backbone interact. energy: -0.478 local terms energy: -211.657884 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -628.846433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.846433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.015942 (E_RNA) where: Base-Base interactions energy: -432.078 where: short stacking energy: -191.886 Base-Backbone interact. energy: -0.330 local terms energy: -196.607894 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -56.979 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: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -619.101098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.101098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.202455 (E_RNA) where: Base-Base interactions energy: -414.422 where: short stacking energy: -187.451 Base-Backbone interact. energy: -0.170 local terms energy: -204.610557 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -534.798486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.798486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.661974 (E_RNA) where: Base-Base interactions energy: -352.039 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.189 local terms energy: -191.434204 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 8.863 (S_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: 143 Temperature: 1.100000 Total energy: -470.297221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.297221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.613600 (E_RNA) where: Base-Base interactions energy: -320.561 where: short stacking energy: -148.564 Base-Backbone interact. energy: -0.484 local terms energy: -149.568009 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -32.027 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: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -385.538779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.538779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.580523 (E_RNA) where: Base-Base interactions energy: -236.799 where: short stacking energy: -103.730 Base-Backbone interact. energy: -0.436 local terms energy: -148.345540 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -18.037 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: 143 Temperature: 1.200000 Total energy: -434.036405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.036405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.138792 (E_RNA) where: Base-Base interactions energy: -270.359 where: short stacking energy: -141.223 Base-Backbone interact. energy: 0.878 local terms energy: -164.657276 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -422.083951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.083951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.903176 (E_RNA) where: Base-Base interactions energy: -272.506 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.234 local terms energy: -150.163064 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -341.985252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.985252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.225173 (E_RNA) where: Base-Base interactions energy: -220.019 where: short stacking energy: -115.905 Base-Backbone interact. energy: 0.734 local terms energy: -122.940857 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -23.753 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: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -348.151805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.151805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.180707 (E_RNA) where: Base-Base interactions energy: -211.159 where: short stacking energy: -97.840 Base-Backbone interact. energy: -0.766 local terms energy: -136.255624 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -18.982 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: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -681.608247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.608247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.855718 (E_RNA) where: Base-Base interactions energy: -476.533 where: short stacking energy: -212.847 Base-Backbone interact. energy: -0.997 local terms energy: -204.325734 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -636.858818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.858818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.954287 (E_RNA) where: Base-Base interactions energy: -424.187 where: short stacking energy: -197.782 Base-Backbone interact. energy: -0.481 local terms energy: -212.286241 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -616.742833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.742833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.244115 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -195.086 Base-Backbone interact. energy: -0.574 local terms energy: -190.854989 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -54.589 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -555.726417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.390491 (E_RNA) where: Base-Base interactions energy: -387.486 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.296 local terms energy: -177.608072 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 9.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -470.125588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.125588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.846303 (E_RNA) where: Base-Base interactions energy: -304.368 where: short stacking energy: -140.285 Base-Backbone interact. energy: 1.547 local terms energy: -168.025458 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -464.592675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.592675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.805808 (E_RNA) where: Base-Base interactions energy: -298.954 where: short stacking energy: -141.247 Base-Backbone interact. energy: 0.043 local terms energy: -165.894207 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -450.164698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.164698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.950876 (E_RNA) where: Base-Base interactions energy: -300.910 where: short stacking energy: -145.713 Base-Backbone interact. energy: -1.446 local terms energy: -148.595369 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -436.467216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.467216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.821798 (E_RNA) where: Base-Base interactions energy: -283.162 where: short stacking energy: -130.799 Base-Backbone interact. energy: -0.965 local terms energy: -152.694133 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -31.326 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: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -344.048360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.048360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.489610 (E_RNA) where: Base-Base interactions energy: -211.227 where: short stacking energy: -114.529 Base-Backbone interact. energy: 5.080 local terms energy: -138.343223 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -19.744 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: 144 Temperature: 1.350000 Total energy: -353.765344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.765344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.989041 (E_RNA) where: Base-Base interactions energy: -213.639 where: short stacking energy: -107.030 Base-Backbone interact. energy: -0.887 local terms energy: -139.463315 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -681.061217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.061217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.444596 (E_RNA) where: Base-Base interactions energy: -477.844 where: short stacking energy: -216.242 Base-Backbone interact. energy: -1.035 local terms energy: -202.565335 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -55.063 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -625.413995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.413995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.525707 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -203.408 Base-Backbone interact. energy: -0.779 local terms energy: -195.515064 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -630.929826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.929826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.174306 (E_RNA) where: Base-Base interactions energy: -431.445 where: short stacking energy: -199.778 Base-Backbone interact. energy: 0.036 local terms energy: -199.765251 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -55.426 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -552.122374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.122374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.746942 (E_RNA) where: Base-Base interactions energy: -353.602 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.689 local terms energy: -207.456634 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 9.625 (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: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -489.439442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.439442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.616414 (E_RNA) where: Base-Base interactions energy: -319.695 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.036 local terms energy: -169.885197 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -478.600633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.600633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.212521 (E_RNA) where: Base-Base interactions energy: -313.190 where: short stacking energy: -147.412 Base-Backbone interact. energy: -0.560 local terms energy: -165.462654 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -435.308731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.308731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.308731 (E_RNA) where: Base-Base interactions energy: -278.782 where: short stacking energy: -112.752 Base-Backbone interact. energy: -0.285 local terms energy: -156.242201 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -426.335871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.335871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.019234 (E_RNA) where: Base-Base interactions energy: -271.913 where: short stacking energy: -124.091 Base-Backbone interact. energy: -0.490 local terms energy: -154.615954 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -30.738 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: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -348.238536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.238536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.420549 (E_RNA) where: Base-Base interactions energy: -211.960 where: short stacking energy: -101.733 Base-Backbone interact. energy: 0.671 local terms energy: -137.131867 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -9.660 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: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -335.157089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.157089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.298073 (E_RNA) where: Base-Base interactions energy: -203.241 where: short stacking energy: -91.878 Base-Backbone interact. energy: -0.555 local terms energy: -131.502507 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -681.401288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.401288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.151264 (E_RNA) where: Base-Base interactions energy: -475.974 where: short stacking energy: -203.028 Base-Backbone interact. energy: -0.639 local terms energy: -205.538948 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -53.617 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -627.280389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.280389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.726345 (E_RNA) where: Base-Base interactions energy: -424.524 where: short stacking energy: -189.068 Base-Backbone interact. energy: -0.092 local terms energy: -203.110020 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -617.953254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.953254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.260539 (E_RNA) where: Base-Base interactions energy: -431.877 where: short stacking energy: -191.171 Base-Backbone interact. energy: -0.474 local terms energy: -185.909621 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -51.961 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -569.764117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.764117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.255227 (E_RNA) where: Base-Base interactions energy: -380.227 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.457 local terms energy: -198.571665 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 9.491 (S_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: 146 Temperature: 1.100000 Total energy: -537.978568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.978568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.372147 (E_RNA) where: Base-Base interactions energy: -355.388 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.472 local terms energy: -182.511877 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -478.629959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.629959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.945334 (E_RNA) where: Base-Base interactions energy: -312.237 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.273 local terms energy: -166.435680 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -455.434762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.434762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.752687 (E_RNA) where: Base-Base interactions energy: -286.832 where: short stacking energy: -120.293 Base-Backbone interact. energy: -0.477 local terms energy: -168.444136 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -30.954 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: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -417.650626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.650626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.863656 (E_RNA) where: Base-Base interactions energy: -256.513 where: short stacking energy: -116.983 Base-Backbone interact. energy: -0.294 local terms energy: -161.056133 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -31.462 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: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -339.137740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.137740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.908414 (E_RNA) where: Base-Base interactions energy: -220.458 where: short stacking energy: -103.769 Base-Backbone interact. energy: 0.641 local terms energy: -120.092146 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -324.257881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.257881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.321775 (E_RNA) where: Base-Base interactions energy: -180.900 where: short stacking energy: -76.564 Base-Backbone interact. energy: 0.369 local terms energy: -143.790875 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -12.488 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: 147 Temperature: 0.900000 Total energy: -685.221529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.221529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.785321 (E_RNA) where: Base-Base interactions energy: -469.660 where: short stacking energy: -208.751 Base-Backbone interact. energy: 0.950 local terms energy: -217.075365 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -622.068258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.068258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.114146 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -189.394 Base-Backbone interact. energy: -0.707 local terms energy: -191.430984 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -622.336398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.336398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.144346 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -190.551 Base-Backbone interact. energy: 0.028 local terms energy: -195.522326 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -54.144 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: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -571.045128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.045128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.299255 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -192.468 Base-Backbone interact. energy: -0.690 local terms energy: -190.075513 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -58.804 Dist. restrs. and SS energy: 8.254 (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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -468.804844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.804844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.829752 (E_RNA) where: Base-Base interactions energy: -295.805 where: short stacking energy: -133.969 Base-Backbone interact. energy: -1.127 local terms energy: -171.898065 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -473.547694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.547694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.179389 (E_RNA) where: Base-Base interactions energy: -307.288 where: short stacking energy: -154.998 Base-Backbone interact. energy: 1.473 local terms energy: -168.364945 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -464.692376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.692376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.950214 (E_RNA) where: Base-Base interactions energy: -302.866 where: short stacking energy: -143.226 Base-Backbone interact. energy: -0.022 local terms energy: -163.061530 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -409.950093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.950093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.073377 (E_RNA) where: Base-Base interactions energy: -257.187 where: short stacking energy: -127.400 Base-Backbone interact. energy: -0.043 local terms energy: -152.843068 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -40.535 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: 147 Temperature: 1.300000 Total energy: -347.831074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.831074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.941551 (E_RNA) where: Base-Base interactions energy: -219.636 where: short stacking energy: -106.153 Base-Backbone interact. energy: -0.765 local terms energy: -127.540549 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -15.927 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: 147 Temperature: 1.350000 Total energy: -328.704218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.704218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.841670 (E_RNA) where: Base-Base interactions energy: -212.384 where: short stacking energy: -105.064 Base-Backbone interact. energy: -0.633 local terms energy: -115.824483 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -14.315 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: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -684.327402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.327402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.982516 (E_RNA) where: Base-Base interactions energy: -468.176 where: short stacking energy: -203.622 Base-Backbone interact. energy: -1.789 local terms energy: -215.017395 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -55.759 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -625.297811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.297811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.413195 (E_RNA) where: Base-Base interactions energy: -419.515 where: short stacking energy: -191.421 Base-Backbone interact. energy: -1.567 local terms energy: -204.331006 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -56.742 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: 148 Temperature: 1.000000 Total energy: -631.539758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.539758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.858392 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -195.589 Base-Backbone interact. energy: -0.152 local terms energy: -202.503271 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -52.636 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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -570.603266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.603266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405281 (E_RNA) where: Base-Base interactions energy: -375.395 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.306 local terms energy: -204.703812 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -489.230112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.230112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.602231 (E_RNA) where: Base-Base interactions energy: -326.809 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.113 local terms energy: -162.680542 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -470.200429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.200429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.642196 (E_RNA) where: Base-Base interactions energy: -305.461 where: short stacking energy: -147.283 Base-Backbone interact. energy: -0.688 local terms energy: -165.492952 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -436.350481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.350481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.538162 (E_RNA) where: Base-Base interactions energy: -272.214 where: short stacking energy: -128.665 Base-Backbone interact. energy: 0.274 local terms energy: -164.598169 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -398.268329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.268329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.322051 (E_RNA) where: Base-Base interactions energy: -238.298 where: short stacking energy: -115.615 Base-Backbone interact. energy: -0.559 local terms energy: -159.465470 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -347.115894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.115894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.636397 (E_RNA) where: Base-Base interactions energy: -208.252 where: short stacking energy: -102.550 Base-Backbone interact. energy: -1.637 local terms energy: -137.746477 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -19.721 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: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -333.333173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.333173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.875676 (E_RNA) where: Base-Base interactions energy: -206.353 where: short stacking energy: -98.041 Base-Backbone interact. energy: 1.344 local terms energy: -128.866985 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -676.935110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.935110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.071465 (E_RNA) where: Base-Base interactions energy: -480.102 where: short stacking energy: -216.566 Base-Backbone interact. energy: 1.479 local terms energy: -198.449054 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -55.080 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -616.873676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.873676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.158671 (E_RNA) where: Base-Base interactions energy: -408.306 where: short stacking energy: -174.378 Base-Backbone interact. energy: -1.029 local terms energy: -207.824385 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -631.257240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.257240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.634358 (E_RNA) where: Base-Base interactions energy: -432.967 where: short stacking energy: -198.316 Base-Backbone interact. energy: -0.829 local terms energy: -197.838354 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -54.374 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: 149 Temperature: 1.050000 Total energy: -595.191574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.191574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.961822 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -200.631 Base-Backbone interact. energy: -0.039 local terms energy: -207.431789 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -63.159 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -526.526430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.526430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.642080 (E_RNA) where: Base-Base interactions energy: -352.354 where: short stacking energy: -148.726 Base-Backbone interact. energy: -0.441 local terms energy: -173.847338 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -38.284 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: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -461.018596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.018596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.148783 (E_RNA) where: Base-Base interactions energy: -298.532 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.698 local terms energy: -161.918567 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -461.864856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.864856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.433584 (E_RNA) where: Base-Base interactions energy: -297.031 where: short stacking energy: -144.012 Base-Backbone interact. energy: -0.319 local terms energy: -165.083675 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -392.245631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.245631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.573230 (E_RNA) where: Base-Base interactions energy: -263.049 where: short stacking energy: -130.803 Base-Backbone interact. energy: 1.121 local terms energy: -130.644952 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -369.876757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.876757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.879761 (E_RNA) where: Base-Base interactions energy: -214.077 where: short stacking energy: -106.447 Base-Backbone interact. energy: -0.849 local terms energy: -154.953894 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -21.482 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: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -337.900666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.900666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.916303 (E_RNA) where: Base-Base interactions energy: -210.187 where: short stacking energy: -102.731 Base-Backbone interact. energy: 0.080 local terms energy: -127.808776 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -663.849550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.849550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.184523 (E_RNA) where: Base-Base interactions energy: -460.259 where: short stacking energy: -208.668 Base-Backbone interact. energy: 0.787 local terms energy: -204.712485 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -53.994 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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -620.740644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.740644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.049591 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -188.488 Base-Backbone interact. energy: -0.634 local terms energy: -194.946341 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -618.736656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.736656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.861639 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -190.124 Base-Backbone interact. energy: -0.648 local terms energy: -193.448974 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -53.925 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -588.229672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.229672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.249732 (E_RNA) where: Base-Base interactions energy: -391.444 where: short stacking energy: -192.027 Base-Backbone interact. energy: 0.485 local terms energy: -206.291338 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -56.030 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -552.284629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.284629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.752166 (E_RNA) where: Base-Base interactions energy: -376.212 where: short stacking energy: -170.044 Base-Backbone interact. energy: 0.572 local terms energy: -177.111976 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -47.568 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: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -465.043373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.043373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.126460 (E_RNA) where: Base-Base interactions energy: -291.941 where: short stacking energy: -149.086 Base-Backbone interact. energy: 1.152 local terms energy: -174.337491 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -34.511 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: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -451.159188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.159188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.583150 (E_RNA) where: Base-Base interactions energy: -290.928 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.161 local terms energy: -160.494711 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -392.360874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.360874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.598743 (E_RNA) where: Base-Base interactions energy: -234.408 where: short stacking energy: -110.995 Base-Backbone interact. energy: -0.845 local terms energy: -157.345787 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -340.977413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.977413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.467912 (E_RNA) where: Base-Base interactions energy: -215.427 where: short stacking energy: -104.088 Base-Backbone interact. energy: 1.852 local terms energy: -127.892910 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -12.662 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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -333.021966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.021966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.402768 (E_RNA) where: Base-Base interactions energy: -204.817 where: short stacking energy: -96.564 Base-Backbone interact. energy: -0.574 local terms energy: -128.011670 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -659.005343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.005343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.547376 (E_RNA) where: Base-Base interactions energy: -448.259 where: short stacking energy: -187.641 Base-Backbone interact. energy: 5.011 local terms energy: -216.299990 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -634.992219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.992219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.582739 (E_RNA) where: Base-Base interactions energy: -434.791 where: short stacking energy: -193.019 Base-Backbone interact. energy: -0.133 local terms energy: -200.658338 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -631.033140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.033140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.044261 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -174.918 Base-Backbone interact. energy: -0.551 local terms energy: -204.660382 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -50.127 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: 151 Temperature: 1.050000 Total energy: -570.815363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.815363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.387181 (E_RNA) where: Base-Base interactions energy: -388.323 where: short stacking energy: -179.484 Base-Backbone interact. energy: -0.581 local terms energy: -182.483099 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -50.105 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -564.928629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.928629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.145677 (E_RNA) where: Base-Base interactions energy: -381.900 where: short stacking energy: -179.577 Base-Backbone interact. energy: -1.455 local terms energy: -191.790477 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 10.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -451.641049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.641049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.216316 (E_RNA) where: Base-Base interactions energy: -283.605 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.024 local terms energy: -168.587437 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -437.139174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.139174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.300255 (E_RNA) where: Base-Base interactions energy: -294.623 where: short stacking energy: -137.503 Base-Backbone interact. energy: -1.351 local terms energy: -141.325728 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -25.608 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: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -388.419736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.419736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.182210 (E_RNA) where: Base-Base interactions energy: -226.885 where: short stacking energy: -131.353 Base-Backbone interact. energy: -0.073 local terms energy: -162.224824 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -31.375 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: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -344.291199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.291199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.364311 (E_RNA) where: Base-Base interactions energy: -210.185 where: short stacking energy: -93.734 Base-Backbone interact. energy: 1.086 local terms energy: -135.264926 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -16.645 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -349.423082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.423082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.565249 (E_RNA) where: Base-Base interactions energy: -232.380 where: short stacking energy: -99.455 Base-Backbone interact. energy: -1.218 local terms energy: -115.966436 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -12.525 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: 152 Temperature: 0.900000 Total energy: -698.465227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.465227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.868945 (E_RNA) where: Base-Base interactions energy: -475.831 where: short stacking energy: -223.497 Base-Backbone interact. energy: -0.114 local terms energy: -222.923757 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -613.965851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.965851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.399513 (E_RNA) where: Base-Base interactions energy: -409.277 where: short stacking energy: -178.497 Base-Backbone interact. energy: -1.220 local terms energy: -203.902563 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -51.555 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: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -602.363681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.363681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.363681 (E_RNA) where: Base-Base interactions energy: -414.258 where: short stacking energy: -196.592 Base-Backbone interact. energy: -0.385 local terms energy: -187.719875 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -572.799102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.799102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.106582 (E_RNA) where: Base-Base interactions energy: -383.394 where: short stacking energy: -186.081 Base-Backbone interact. energy: -0.286 local terms energy: -189.426685 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -54.281 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -587.082527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.082527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.550879 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -189.028 Base-Backbone interact. energy: -0.122 local terms energy: -197.470931 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -62.410 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: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -450.464856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.464856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.098804 (E_RNA) where: Base-Base interactions energy: -285.480 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.445 local terms energy: -165.174580 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -457.030472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.030472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.114247 (E_RNA) where: Base-Base interactions energy: -295.773 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.383 local terms energy: -160.957424 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -423.587712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.587712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.930220 (E_RNA) where: Base-Base interactions energy: -283.598 where: short stacking energy: -130.670 Base-Backbone interact. energy: -0.378 local terms energy: -140.954422 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -36.494 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -344.224508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.224508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.612902 (E_RNA) where: Base-Base interactions energy: -207.424 where: short stacking energy: -103.519 Base-Backbone interact. energy: 0.497 local terms energy: -137.686224 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -332.649979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.649979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.783872 (E_RNA) where: Base-Base interactions energy: -207.968 where: short stacking energy: -82.322 Base-Backbone interact. energy: -1.840 local terms energy: -122.975717 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -700.749768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.749768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.199721 (E_RNA) where: Base-Base interactions energy: -477.186 where: short stacking energy: -220.637 Base-Backbone interact. energy: 0.312 local terms energy: -224.325586 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -627.827380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.827380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.173975 (E_RNA) where: Base-Base interactions energy: -442.693 where: short stacking energy: -188.605 Base-Backbone interact. energy: -0.138 local terms energy: -185.342372 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -604.415741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.415741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.725276 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -174.415 Base-Backbone interact. energy: -0.432 local terms energy: -186.865505 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -559.478359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.478359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705099 (E_RNA) where: Base-Base interactions energy: -362.235 where: short stacking energy: -168.492 Base-Backbone interact. energy: 0.933 local terms energy: -198.403129 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -49.876 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: 153 Temperature: 1.100000 Total energy: -571.737908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.224602 (E_RNA) where: Base-Base interactions energy: -386.161 where: short stacking energy: -186.376 Base-Backbone interact. energy: -0.399 local terms energy: -193.664710 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -60.330 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -484.341948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.341948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.429146 (E_RNA) where: Base-Base interactions energy: -313.472 where: short stacking energy: -147.189 Base-Backbone interact. energy: -0.069 local terms energy: -170.888561 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -36.932 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: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -449.172616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.172616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.243888 (E_RNA) where: Base-Base interactions energy: -293.242 where: short stacking energy: -119.471 Base-Backbone interact. energy: 0.101 local terms energy: -156.103302 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -414.020669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.020669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.755533 (E_RNA) where: Base-Base interactions energy: -261.411 where: short stacking energy: -109.309 Base-Backbone interact. energy: -0.244 local terms energy: -153.100815 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -363.421130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.421130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.557325 (E_RNA) where: Base-Base interactions energy: -221.759 where: short stacking energy: -104.616 Base-Backbone interact. energy: -1.240 local terms energy: -140.558910 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -373.636895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.636895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.799341 (E_RNA) where: Base-Base interactions energy: -241.552 where: short stacking energy: -101.054 Base-Backbone interact. energy: -1.083 local terms energy: -131.164213 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -16.143 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: 154 Temperature: 0.900000 Total energy: -675.204055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.204055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.165653 (E_RNA) where: Base-Base interactions energy: -469.774 where: short stacking energy: -224.501 Base-Backbone interact. energy: -0.605 local terms energy: -205.786525 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -61.799 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -643.664814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.664814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.351701 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -197.533 Base-Backbone interact. energy: -0.086 local terms energy: -208.448193 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -625.229068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.229068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.393719 (E_RNA) where: Base-Base interactions energy: -429.168 where: short stacking energy: -184.722 Base-Backbone interact. energy: -1.371 local terms energy: -194.854117 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -556.149162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.149162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.268669 (E_RNA) where: Base-Base interactions energy: -377.758 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.269 local terms energy: -178.242116 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -39.564 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: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -562.575622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.161880 (E_RNA) where: Base-Base interactions energy: -373.824 where: short stacking energy: -181.348 Base-Backbone interact. energy: 3.621 local terms energy: -201.958639 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -61.010 Dist. restrs. and SS energy: 9.586 (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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -445.837917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.837917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.925214 (E_RNA) where: Base-Base interactions energy: -291.785 where: short stacking energy: -121.285 Base-Backbone interact. energy: 0.406 local terms energy: -154.545989 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -25.624 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: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -433.315501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.315501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.316952 (E_RNA) where: Base-Base interactions energy: -265.913 where: short stacking energy: -142.165 Base-Backbone interact. energy: -0.113 local terms energy: -167.290857 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -35.140 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: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -400.798687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.798687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.987591 (E_RNA) where: Base-Base interactions energy: -256.740 where: short stacking energy: -110.356 Base-Backbone interact. energy: -0.706 local terms energy: -146.541945 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -344.156570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.156570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.533202 (E_RNA) where: Base-Base interactions energy: -206.413 where: short stacking energy: -92.539 Base-Backbone interact. energy: 1.893 local terms energy: -140.013114 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -20.504 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: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -344.080644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.080644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.166168 (E_RNA) where: Base-Base interactions energy: -217.267 where: short stacking energy: -88.471 Base-Backbone interact. energy: -1.890 local terms energy: -125.008962 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -8.540 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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -679.747074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.747074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.374667 (E_RNA) where: Base-Base interactions energy: -461.169 where: short stacking energy: -206.522 Base-Backbone interact. energy: -0.878 local terms energy: -218.327068 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -59.068 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -637.141346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.141346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.458451 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -205.579 Base-Backbone interact. energy: -0.336 local terms energy: -195.641359 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -614.161876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.161876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.630774 (E_RNA) where: Base-Base interactions energy: -434.904 where: short stacking energy: -179.592 Base-Backbone interact. energy: -2.893 local terms energy: -176.833244 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -577.992468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.992468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.652258 (E_RNA) where: Base-Base interactions energy: -384.195 where: short stacking energy: -190.983 Base-Backbone interact. energy: 0.059 local terms energy: -202.515772 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -57.824 Dist. restrs. and SS energy: 8.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -542.069109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.069109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.129509 (E_RNA) where: Base-Base interactions energy: -358.370 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.059 local terms energy: -183.700589 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -501.153850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.153850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.434248 (E_RNA) where: Base-Base interactions energy: -315.810 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.333 local terms energy: -185.291564 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -41.241 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: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -446.967151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.967151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.999653 (E_RNA) where: Base-Base interactions energy: -300.226 where: short stacking energy: -135.436 Base-Backbone interact. energy: -0.866 local terms energy: -145.907414 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -30.328 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: 155 Temperature: 1.250000 Total energy: -387.459035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.459035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.606704 (E_RNA) where: Base-Base interactions energy: -235.957 where: short stacking energy: -121.266 Base-Backbone interact. energy: -0.443 local terms energy: -151.207439 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -18.512 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -408.221174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.221174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.487100 (E_RNA) where: Base-Base interactions energy: -255.880 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.356 local terms energy: -152.250337 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -357.466069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.466069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.466874 (E_RNA) where: Base-Base interactions energy: -223.541 where: short stacking energy: -107.255 Base-Backbone interact. energy: -0.772 local terms energy: -133.153746 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -20.060 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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -674.968490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.968490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.408411 (E_RNA) where: Base-Base interactions energy: -463.352 where: short stacking energy: -204.817 Base-Backbone interact. energy: 0.602 local terms energy: -212.658208 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -667.990085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.990085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.041958 (E_RNA) where: Base-Base interactions energy: -470.188 where: short stacking energy: -199.027 Base-Backbone interact. energy: -0.375 local terms energy: -198.478137 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -53.903 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -625.789976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.789976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.422449 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -175.457 Base-Backbone interact. energy: -1.087 local terms energy: -197.750744 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -48.612 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: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -603.747523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.747523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.013258 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -201.018 Base-Backbone interact. energy: -1.526 local terms energy: -200.600824 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -65.340 Dist. restrs. and SS energy: 11.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -557.185804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.185804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847463 (E_RNA) where: Base-Base interactions energy: -380.880 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.393 local terms energy: -176.574402 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.998 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: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -503.171720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.171720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.416425 (E_RNA) where: Base-Base interactions energy: -315.228 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.461 local terms energy: -187.727322 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -39.517 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: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -446.466146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.466146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.516258 (E_RNA) where: Base-Base interactions energy: -273.542 where: short stacking energy: -137.796 Base-Backbone interact. energy: -0.279 local terms energy: -172.695638 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -368.467247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.467247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.806116 (E_RNA) where: Base-Base interactions energy: -213.046 where: short stacking energy: -104.686 Base-Backbone interact. energy: -0.114 local terms energy: -155.645935 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -395.697588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.072719 (E_RNA) where: Base-Base interactions energy: -251.372 where: short stacking energy: -113.337 Base-Backbone interact. energy: -0.359 local terms energy: -144.341764 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -378.538031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.538031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.589095 (E_RNA) where: Base-Base interactions energy: -250.090 where: short stacking energy: -134.218 Base-Backbone interact. energy: -0.417 local terms energy: -128.082318 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -24.213 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -676.165554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.165554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.863386 (E_RNA) where: Base-Base interactions energy: -462.631 where: short stacking energy: -199.639 Base-Backbone interact. energy: -0.513 local terms energy: -213.719848 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -55.313 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: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -613.769314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.769314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.069150 (E_RNA) where: Base-Base interactions energy: -428.219 where: short stacking energy: -166.976 Base-Backbone interact. energy: 0.848 local terms energy: -186.697920 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -44.635 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: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -617.626705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.626705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.830420 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -181.659 Base-Backbone interact. energy: -0.333 local terms energy: -188.480432 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -606.641384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.641384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.250080 (E_RNA) where: Base-Base interactions energy: -408.685 where: short stacking energy: -201.123 Base-Backbone interact. energy: -0.629 local terms energy: -207.936350 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -66.179 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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -551.446236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.855062 (E_RNA) where: Base-Base interactions energy: -366.059 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.319 local terms energy: -185.477912 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -496.384262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.384262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.563090 (E_RNA) where: Base-Base interactions energy: -327.159 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.425 local terms energy: -168.979695 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -38.219 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: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -410.278234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.278234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.623118 (E_RNA) where: Base-Base interactions energy: -249.897 where: short stacking energy: -124.970 Base-Backbone interact. energy: -0.208 local terms energy: -160.517706 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -32.216 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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -368.762708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.762708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.699747 (E_RNA) where: Base-Base interactions energy: -231.995 where: short stacking energy: -102.970 Base-Backbone interact. energy: -1.343 local terms energy: -136.361759 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -357.573414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.573414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.606133 (E_RNA) where: Base-Base interactions energy: -219.555 where: short stacking energy: -113.523 Base-Backbone interact. energy: -1.059 local terms energy: -136.992519 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -26.689 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: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -350.329819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.329819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.343013 (E_RNA) where: Base-Base interactions energy: -208.625 where: short stacking energy: -100.212 Base-Backbone interact. energy: 1.632 local terms energy: -143.349972 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -16.364 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: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -681.265764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.265764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.322147 (E_RNA) where: Base-Base interactions energy: -454.995 where: short stacking energy: -205.323 Base-Backbone interact. energy: -0.839 local terms energy: -225.488660 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -57.982 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -629.439844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.439844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.803886 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -187.865 Base-Backbone interact. energy: -0.397 local terms energy: -190.447071 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -619.996925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.996925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.453622 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -201.287 Base-Backbone interact. energy: -0.875 local terms energy: -215.839327 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -62.930 Dist. restrs. and SS energy: 9.457 (S_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: 158 Temperature: 1.050000 Total energy: -616.156461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.156461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.236904 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -193.022 Base-Backbone interact. energy: -0.266 local terms energy: -182.612362 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -53.929 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: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -545.113970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.113970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.309978 (E_RNA) where: Base-Base interactions energy: -350.718 where: short stacking energy: -164.623 Base-Backbone interact. energy: -1.260 local terms energy: -194.331582 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -478.114084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.114084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.665645 (E_RNA) where: Base-Base interactions energy: -332.251 where: short stacking energy: -137.523 Base-Backbone interact. energy: -0.353 local terms energy: -146.062172 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -30.523 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: 158 Temperature: 1.200000 Total energy: -432.554210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.554210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.981495 (E_RNA) where: Base-Base interactions energy: -272.701 where: short stacking energy: -125.270 Base-Backbone interact. energy: -0.197 local terms energy: -160.083897 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -406.233181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.233181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.342233 (E_RNA) where: Base-Base interactions energy: -266.910 where: short stacking energy: -123.117 Base-Backbone interact. energy: -0.606 local terms energy: -138.825886 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -19.060 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: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -381.788578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.788578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.483773 (E_RNA) where: Base-Base interactions energy: -249.415 where: short stacking energy: -114.741 Base-Backbone interact. energy: -1.176 local terms energy: -131.893120 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -339.948454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.948454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.948454 (E_RNA) where: Base-Base interactions energy: -212.469 where: short stacking energy: -104.281 Base-Backbone interact. energy: 1.000 local terms energy: -128.478914 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -16.311 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: 159 Temperature: 0.900000 Total energy: -693.666327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.666327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.971255 (E_RNA) where: Base-Base interactions energy: -474.302 where: short stacking energy: -219.462 Base-Backbone interact. energy: -0.181 local terms energy: -219.488606 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -60.529 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -621.877673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.877673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.838748 (E_RNA) where: Base-Base interactions energy: -433.610 where: short stacking energy: -197.893 Base-Backbone interact. energy: -0.486 local terms energy: -197.742691 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -60.552 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: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -593.711815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023251 (E_RNA) where: Base-Base interactions energy: -413.071 where: short stacking energy: -170.500 Base-Backbone interact. energy: 0.675 local terms energy: -181.626699 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -610.283887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.283887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.320958 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -187.443 Base-Backbone interact. energy: -0.243 local terms energy: -185.382668 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -549.265284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.265284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.378288 (E_RNA) where: Base-Base interactions energy: -359.463 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.270 local terms energy: -189.644784 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -469.355441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.355441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.137085 (E_RNA) where: Base-Base interactions energy: -290.910 where: short stacking energy: -133.318 Base-Backbone interact. energy: 2.151 local terms energy: -181.377835 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -392.986059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.986059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.250177 (E_RNA) where: Base-Base interactions energy: -239.872 where: short stacking energy: -117.299 Base-Backbone interact. energy: -1.335 local terms energy: -152.043653 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -413.884960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.884960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.333500 (E_RNA) where: Base-Base interactions energy: -255.500 where: short stacking energy: -109.145 Base-Backbone interact. energy: -0.323 local terms energy: -158.510626 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -29.217 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: 159 Temperature: 1.300000 Total energy: -394.844330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.844330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.939866 (E_RNA) where: Base-Base interactions energy: -251.358 where: short stacking energy: -112.803 Base-Backbone interact. energy: 0.098 local terms energy: -143.679835 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -330.147864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.147864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.611718 (E_RNA) where: Base-Base interactions energy: -209.641 where: short stacking energy: -104.469 Base-Backbone interact. energy: -0.384 local terms energy: -120.586810 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -17.610 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: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -679.950285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.950285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.201979 (E_RNA) where: Base-Base interactions energy: -476.625 where: short stacking energy: -211.955 Base-Backbone interact. energy: -0.237 local terms energy: -203.339799 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -59.605 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -638.048298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.048298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.149097 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -224.207 Base-Backbone interact. energy: -0.002 local terms energy: -224.780600 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -67.462 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: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -626.561449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.561449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.716756 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -181.227 Base-Backbone interact. energy: -0.669 local terms energy: -190.935673 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -583.619996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.753897 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -163.385 Base-Backbone interact. energy: -2.084 local terms energy: -186.327247 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -559.964047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.964047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.031134 (E_RNA) where: Base-Base interactions energy: -364.688 where: short stacking energy: -176.611 Base-Backbone interact. energy: -0.454 local terms energy: -194.889740 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -504.956498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.956498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.335487 (E_RNA) where: Base-Base interactions energy: -330.412 where: short stacking energy: -143.706 Base-Backbone interact. energy: 0.040 local terms energy: -175.963502 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -386.458376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.458376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.724224 (E_RNA) where: Base-Base interactions energy: -241.416 where: short stacking energy: -108.854 Base-Backbone interact. energy: -0.512 local terms energy: -144.795920 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -368.250132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.250132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.455754 (E_RNA) where: Base-Base interactions energy: -229.639 where: short stacking energy: -106.366 Base-Backbone interact. energy: 0.282 local terms energy: -139.098386 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -15.172 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: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -412.560991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.560991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.821513 (E_RNA) where: Base-Base interactions energy: -269.041 where: short stacking energy: -109.311 Base-Backbone interact. energy: -1.945 local terms energy: -141.835872 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -342.109572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.109572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.114943 (E_RNA) where: Base-Base interactions energy: -210.545 where: short stacking energy: -75.895 Base-Backbone interact. energy: -1.029 local terms energy: -130.541680 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -13.454 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: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -678.134147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.134147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.302068 (E_RNA) where: Base-Base interactions energy: -475.947 where: short stacking energy: -223.541 Base-Backbone interact. energy: 3.794 local terms energy: -206.149131 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -57.840 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: 161 Temperature: 0.950000 Total energy: -634.123428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.123428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.477902 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -174.276 Base-Backbone interact. energy: -0.288 local terms energy: -193.362128 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -46.710 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: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -621.327677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.327677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.848125 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -204.480 Base-Backbone interact. energy: -1.293 local terms energy: -209.240147 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -63.293 Dist. restrs. and SS energy: 10.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -567.999514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.999514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186212 (E_RNA) where: Base-Base interactions energy: -373.232 where: short stacking energy: -186.275 Base-Backbone interact. energy: -0.937 local terms energy: -194.017614 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -48.825 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: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -594.504029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.504029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.915063 (E_RNA) where: Base-Base interactions energy: -416.613 where: short stacking energy: -176.460 Base-Backbone interact. energy: -1.180 local terms energy: -177.121985 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -45.931 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: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -507.464121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.464121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.862012 (E_RNA) where: Base-Base interactions energy: -322.740 where: short stacking energy: -143.626 Base-Backbone interact. energy: 0.181 local terms energy: -185.302715 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -381.449831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.449831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.567385 (E_RNA) where: Base-Base interactions energy: -228.944 where: short stacking energy: -105.141 Base-Backbone interact. energy: -0.617 local terms energy: -152.006942 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -439.814643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.814643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.176764 (E_RNA) where: Base-Base interactions energy: -292.347 where: short stacking energy: -113.497 Base-Backbone interact. energy: -3.185 local terms energy: -144.644460 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -367.590297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.590297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.678740 (E_RNA) where: Base-Base interactions energy: -229.462 where: short stacking energy: -111.356 Base-Backbone interact. energy: 2.906 local terms energy: -141.122834 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -23.670 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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -332.033397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.033397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.192738 (E_RNA) where: Base-Base interactions energy: -193.474 where: short stacking energy: -96.538 Base-Backbone interact. energy: 1.147 local terms energy: -140.865895 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -678.695541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.695541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.051875 (E_RNA) where: Base-Base interactions energy: -465.186 where: short stacking energy: -206.579 Base-Backbone interact. energy: -0.466 local terms energy: -213.399383 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -57.632 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: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -632.044707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.044707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.163582 (E_RNA) where: Base-Base interactions energy: -433.251 where: short stacking energy: -166.499 Base-Backbone interact. energy: -2.694 local terms energy: -196.218872 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -49.374 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: 162 Temperature: 1.000000 Total energy: -591.023393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.330679 (E_RNA) where: Base-Base interactions energy: -394.688 where: short stacking energy: -185.714 Base-Backbone interact. energy: -0.444 local terms energy: -205.197905 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -57.406 Dist. restrs. and SS energy: 9.307 (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: 162 Temperature: 1.050000 Total energy: -562.051991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.051991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.183192 (E_RNA) where: Base-Base interactions energy: -379.487 where: short stacking energy: -175.115 Base-Backbone interact. energy: -2.106 local terms energy: -181.590381 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -574.617347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.853789 (E_RNA) where: Base-Base interactions energy: -415.314 where: short stacking energy: -175.948 Base-Backbone interact. energy: 1.161 local terms energy: -160.700246 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -40.612 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: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -516.958017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.958017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.478216 (E_RNA) where: Base-Base interactions energy: -337.314 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.521 local terms energy: -179.643115 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -41.138 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: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -477.358849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.358849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.418000 (E_RNA) where: Base-Base interactions energy: -327.634 where: short stacking energy: -128.450 Base-Backbone interact. energy: 0.123 local terms energy: -149.907278 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -386.073525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.073525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.944940 (E_RNA) where: Base-Base interactions energy: -243.846 where: short stacking energy: -114.626 Base-Backbone interact. energy: 0.248 local terms energy: -143.346520 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -24.622 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: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -374.268853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.268853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.817588 (E_RNA) where: Base-Base interactions energy: -225.945 where: short stacking energy: -109.158 Base-Backbone interact. energy: -0.532 local terms energy: -148.339764 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -23.946 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: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -328.079179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.079179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.275657 (E_RNA) where: Base-Base interactions energy: -193.803 where: short stacking energy: -88.223 Base-Backbone interact. energy: -0.856 local terms energy: -133.615991 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -18.103 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -681.037443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.037443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.282340 (E_RNA) where: Base-Base interactions energy: -475.787 where: short stacking energy: -211.623 Base-Backbone interact. energy: -0.067 local terms energy: -205.428921 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -605.493995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.493995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.762934 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -183.749 Base-Backbone interact. energy: -0.432 local terms energy: -206.185315 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: 9.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -630.605569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.605569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.348649 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -188.268 Base-Backbone interact. energy: -1.095 local terms energy: -199.149779 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -607.184733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.184733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.292240 (E_RNA) where: Base-Base interactions energy: -410.247 where: short stacking energy: -184.473 Base-Backbone interact. energy: 0.764 local terms energy: -197.808609 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -53.483 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: 163 Temperature: 1.100000 Total energy: -592.054084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.054084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.058874 (E_RNA) where: Base-Base interactions energy: -408.423 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.889 local terms energy: -182.746239 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -469.509369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.509369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.781307 (E_RNA) where: Base-Base interactions energy: -321.377 where: short stacking energy: -131.667 Base-Backbone interact. energy: -2.649 local terms energy: -145.755956 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -491.035440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.035440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.535039 (E_RNA) where: Base-Base interactions energy: -339.687 where: short stacking energy: -143.837 Base-Backbone interact. energy: -0.114 local terms energy: -151.734499 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -380.264664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.264664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.528655 (E_RNA) where: Base-Base interactions energy: -234.506 where: short stacking energy: -111.459 Base-Backbone interact. energy: 0.023 local terms energy: -146.045635 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -382.745067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.745067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.144060 (E_RNA) where: Base-Base interactions energy: -251.532 where: short stacking energy: -126.250 Base-Backbone interact. energy: -0.229 local terms energy: -131.382571 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -361.799232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.799232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.861238 (E_RNA) where: Base-Base interactions energy: -229.682 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.615 local terms energy: -131.564556 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -680.053635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.053635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.202875 (E_RNA) where: Base-Base interactions energy: -467.821 where: short stacking energy: -217.443 Base-Backbone interact. energy: -0.231 local terms energy: -212.150733 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -627.870701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.870701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.416922 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -200.150 Base-Backbone interact. energy: -0.481 local terms energy: -219.738337 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -62.186 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -605.561544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.561544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.918028 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -177.349 Base-Backbone interact. energy: -0.280 local terms energy: -200.540129 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -584.171921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.171921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538907 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -189.101 Base-Backbone interact. energy: 1.035 local terms energy: -179.203387 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -591.691648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.691648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.537982 (E_RNA) where: Base-Base interactions energy: -413.503 where: short stacking energy: -181.615 Base-Backbone interact. energy: -0.582 local terms energy: -178.452586 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -506.415575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.415575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.707206 (E_RNA) where: Base-Base interactions energy: -347.069 where: short stacking energy: -130.676 Base-Backbone interact. energy: -1.239 local terms energy: -158.398937 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -469.687145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.687145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.094433 (E_RNA) where: Base-Base interactions energy: -308.482 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.995 local terms energy: -160.617551 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -385.268675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.268675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.486323 (E_RNA) where: Base-Base interactions energy: -221.145 where: short stacking energy: -112.310 Base-Backbone interact. energy: -0.980 local terms energy: -163.361365 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -21.556 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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -383.728988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.728988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.407539 (E_RNA) where: Base-Base interactions energy: -238.974 where: short stacking energy: -99.066 Base-Backbone interact. energy: -0.511 local terms energy: -144.922452 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -340.143403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.143403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.290835 (E_RNA) where: Base-Base interactions energy: -213.284 where: short stacking energy: -108.385 Base-Backbone interact. energy: -0.536 local terms energy: -127.470907 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -674.942803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.942803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.508296 (E_RNA) where: Base-Base interactions energy: -473.350 where: short stacking energy: -211.476 Base-Backbone interact. energy: -0.316 local terms energy: -201.842838 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -57.128 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -617.678023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.678023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.346929 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -190.582 Base-Backbone interact. energy: -0.474 local terms energy: -212.931266 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -57.672 Dist. restrs. and SS energy: 9.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -612.297333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.297333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.387795 (E_RNA) where: Base-Base interactions energy: -417.915 where: short stacking energy: -192.699 Base-Backbone interact. energy: -0.461 local terms energy: -194.011141 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -617.075879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.075879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.241192 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -182.247 Base-Backbone interact. energy: -0.418 local terms energy: -194.173121 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -563.664331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.664331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.714908 (E_RNA) where: Base-Base interactions energy: -387.144 where: short stacking energy: -187.532 Base-Backbone interact. energy: -0.349 local terms energy: -176.221146 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -49.837 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: 165 Temperature: 1.150000 Total energy: -502.386149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.386149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.769256 (E_RNA) where: Base-Base interactions energy: -351.344 where: short stacking energy: -135.586 Base-Backbone interact. energy: 0.258 local terms energy: -151.683812 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -436.625778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.625778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.198205 (E_RNA) where: Base-Base interactions energy: -274.673 where: short stacking energy: -142.177 Base-Backbone interact. energy: -0.167 local terms energy: -162.358132 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -388.238540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.238540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.366977 (E_RNA) where: Base-Base interactions energy: -249.655 where: short stacking energy: -114.337 Base-Backbone interact. energy: -1.289 local terms energy: -137.423262 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -27.361 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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -372.315162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.315162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.462840 (E_RNA) where: Base-Base interactions energy: -235.088 where: short stacking energy: -109.757 Base-Backbone interact. energy: -0.489 local terms energy: -136.886132 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -333.197421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.197421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.289796 (E_RNA) where: Base-Base interactions energy: -191.409 where: short stacking energy: -88.035 Base-Backbone interact. energy: 2.218 local terms energy: -144.098976 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -22.537 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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -684.771076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.771076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.224671 (E_RNA) where: Base-Base interactions energy: -470.571 where: short stacking energy: -210.784 Base-Backbone interact. energy: -0.622 local terms energy: -214.031617 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -58.153 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -626.235213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.235213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.828531 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -202.956 Base-Backbone interact. energy: -0.112 local terms energy: -215.686811 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -61.696 Dist. restrs. and SS energy: 9.593 (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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -598.727144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.727144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.079947 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -179.273 Base-Backbone interact. energy: -1.362 local terms energy: -190.577374 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -46.740 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -603.083174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.083174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.559555 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -185.066 Base-Backbone interact. energy: -0.739 local terms energy: -198.131630 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -586.811283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911559 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -187.816 Base-Backbone interact. energy: -0.338 local terms energy: -176.036632 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -509.991159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.991159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.154624 (E_RNA) where: Base-Base interactions energy: -340.185 where: short stacking energy: -135.056 Base-Backbone interact. energy: -0.780 local terms energy: -169.189507 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -387.202512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.202512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.483733 (E_RNA) where: Base-Base interactions energy: -245.784 where: short stacking energy: -111.534 Base-Backbone interact. energy: -0.023 local terms energy: -141.676165 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -21.964 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -406.360519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.360519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.427644 (E_RNA) where: Base-Base interactions energy: -262.903 where: short stacking energy: -124.690 Base-Backbone interact. energy: -0.076 local terms energy: -143.448973 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -22.891 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: 166 Temperature: 1.300000 Total energy: -348.038538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.038538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.409192 (E_RNA) where: Base-Base interactions energy: -218.614 where: short stacking energy: -114.336 Base-Backbone interact. energy: -0.120 local terms energy: -129.675658 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -18.133 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -337.948276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.948276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.750741 (E_RNA) where: Base-Base interactions energy: -200.510 where: short stacking energy: -96.131 Base-Backbone interact. energy: -0.808 local terms energy: -138.432503 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 1.802 (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: 167 Temperature: 0.900000 Total energy: -683.466930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.466930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.746649 (E_RNA) where: Base-Base interactions energy: -469.848 where: short stacking energy: -215.965 Base-Backbone interact. energy: -0.343 local terms energy: -213.556157 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -60.438 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: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -610.409545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.552267 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -191.277 Base-Backbone interact. energy: -0.759 local terms energy: -194.600313 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -601.817509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.817509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.687402 (E_RNA) where: Base-Base interactions energy: -414.988 where: short stacking energy: -200.512 Base-Backbone interact. energy: -0.084 local terms energy: -196.615590 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -64.056 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -621.513326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.513326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.574713 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -182.756 Base-Backbone interact. energy: -0.432 local terms energy: -197.216063 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -577.605248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.605248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.679552 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -183.919 Base-Backbone interact. energy: -0.772 local terms energy: -179.180377 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -512.320238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.320238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.453008 (E_RNA) where: Base-Base interactions energy: -335.122 where: short stacking energy: -141.639 Base-Backbone interact. energy: 0.829 local terms energy: -178.160529 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -30.984 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: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -405.148206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.148206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.536230 (E_RNA) where: Base-Base interactions energy: -249.406 where: short stacking energy: -119.126 Base-Backbone interact. energy: 1.062 local terms energy: -157.192026 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -406.835210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.835210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.145745 (E_RNA) where: Base-Base interactions energy: -251.387 where: short stacking energy: -109.159 Base-Backbone interact. energy: 0.571 local terms energy: -156.329522 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -344.563535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.563535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.688352 (E_RNA) where: Base-Base interactions energy: -205.073 where: short stacking energy: -99.000 Base-Backbone interact. energy: -0.315 local terms energy: -139.300795 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -343.421543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.421543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.514057 (E_RNA) where: Base-Base interactions energy: -216.036 where: short stacking energy: -99.557 Base-Backbone interact. energy: 0.108 local terms energy: -127.586637 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -691.577281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.577281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.858964 (E_RNA) where: Base-Base interactions energy: -486.607 where: short stacking energy: -222.847 Base-Backbone interact. energy: 0.110 local terms energy: -205.362076 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -607.124312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.124312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.327141 (E_RNA) where: Base-Base interactions energy: -423.100 where: short stacking energy: -189.602 Base-Backbone interact. energy: -1.321 local terms energy: -182.906175 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -635.915475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.915475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.438226 (E_RNA) where: Base-Base interactions energy: -438.274 where: short stacking energy: -192.292 Base-Backbone interact. energy: -1.857 local terms energy: -196.306823 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -598.793989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.793989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.093660 (E_RNA) where: Base-Base interactions energy: -405.796 where: short stacking energy: -190.681 Base-Backbone interact. energy: -0.292 local terms energy: -202.005752 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 9.300 (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: 168 Temperature: 1.100000 Total energy: -580.068053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.068053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.387800 (E_RNA) where: Base-Base interactions energy: -395.075 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.326 local terms energy: -184.985877 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -53.770 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -509.040456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.040456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.804248 (E_RNA) where: Base-Base interactions energy: -341.837 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.741 local terms energy: -167.226563 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -429.317286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.317286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.920846 (E_RNA) where: Base-Base interactions energy: -247.008 where: short stacking energy: -120.576 Base-Backbone interact. energy: 1.565 local terms energy: -184.477467 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -31.855 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: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -420.746112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.746112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.896849 (E_RNA) where: Base-Base interactions energy: -266.132 where: short stacking energy: -119.488 Base-Backbone interact. energy: 1.277 local terms energy: -156.041746 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -349.585869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.585869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.585869 (E_RNA) where: Base-Base interactions energy: -212.131 where: short stacking energy: -91.484 Base-Backbone interact. energy: -0.854 local terms energy: -136.601025 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -313.968427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.968427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.460530 (E_RNA) where: Base-Base interactions energy: -173.641 where: short stacking energy: -85.624 Base-Backbone interact. energy: 0.281 local terms energy: -141.100010 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -18.959 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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -682.599747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.599747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.938650 (E_RNA) where: Base-Base interactions energy: -472.658 where: short stacking energy: -211.096 Base-Backbone interact. energy: 0.328 local terms energy: -210.608961 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -58.844 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -624.431586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.431586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.750802 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -192.374 Base-Backbone interact. energy: -0.492 local terms energy: -198.297642 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -52.397 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: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -627.071004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.071004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.262426 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -188.588 Base-Backbone interact. energy: -1.714 local terms energy: -198.223336 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -597.806265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.806265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.213440 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -193.957 Base-Backbone interact. energy: -0.055 local terms energy: -202.609984 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: 9.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -592.226939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.226939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.884744 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.241 local terms energy: -192.203129 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -43.153 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: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -480.394716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.394716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.499405 (E_RNA) where: Base-Base interactions energy: -336.746 where: short stacking energy: -145.435 Base-Backbone interact. energy: 0.020 local terms energy: -143.773427 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -398.255439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.255439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.759605 (E_RNA) where: Base-Base interactions energy: -247.866 where: short stacking energy: -125.110 Base-Backbone interact. energy: 0.786 local terms energy: -151.679467 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -394.476670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.476670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.027871 (E_RNA) where: Base-Base interactions energy: -256.658 where: short stacking energy: -122.760 Base-Backbone interact. energy: -1.750 local terms energy: -136.620184 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -369.453106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.453106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.522369 (E_RNA) where: Base-Base interactions energy: -228.061 where: short stacking energy: -113.805 Base-Backbone interact. energy: -0.963 local terms energy: -140.497993 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -23.225 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: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -345.558307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.558307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.806999 (E_RNA) where: Base-Base interactions energy: -221.560 where: short stacking energy: -99.786 Base-Backbone interact. energy: -0.088 local terms energy: -124.158712 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -682.837118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.837118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.532587 (E_RNA) where: Base-Base interactions energy: -467.696 where: short stacking energy: -208.022 Base-Backbone interact. energy: -0.229 local terms energy: -215.608522 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -54.757 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -611.099346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.099346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.176002 (E_RNA) where: Base-Base interactions energy: -418.525 where: short stacking energy: -178.912 Base-Backbone interact. energy: -0.468 local terms energy: -192.183738 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -615.604645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.604645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.869690 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -192.864 Base-Backbone interact. energy: -1.160 local terms energy: -185.252448 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.258 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -578.143302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.143302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.020095 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -192.510 Base-Backbone interact. energy: 1.715 local terms energy: -202.390949 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -57.293 Dist. restrs. and SS energy: 9.877 (S_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: -563.301428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.301428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.362725 (E_RNA) where: Base-Base interactions energy: -386.299 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.207 local terms energy: -176.856379 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -45.480 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -471.808623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.808623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.881530 (E_RNA) where: Base-Base interactions energy: -321.996 where: short stacking energy: -122.588 Base-Backbone interact. energy: -0.408 local terms energy: -149.477391 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -378.213974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.213974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.377164 (E_RNA) where: Base-Base interactions energy: -221.503 where: short stacking energy: -124.943 Base-Backbone interact. energy: -0.335 local terms energy: -156.539657 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -29.957 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: 170 Temperature: 1.250000 Total energy: -453.824038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.824038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.769321 (E_RNA) where: Base-Base interactions energy: -304.263 where: short stacking energy: -129.496 Base-Backbone interact. energy: -1.465 local terms energy: -149.041617 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -354.649143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.649143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.016132 (E_RNA) where: Base-Base interactions energy: -233.185 where: short stacking energy: -100.300 Base-Backbone interact. energy: -0.639 local terms energy: -121.191157 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -345.518000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.518000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.578190 (E_RNA) where: Base-Base interactions energy: -217.104 where: short stacking energy: -95.930 Base-Backbone interact. energy: 3.400 local terms energy: -131.873939 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -12.724 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -683.606752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.606752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.958361 (E_RNA) where: Base-Base interactions energy: -478.155 where: short stacking energy: -211.047 Base-Backbone interact. energy: 2.401 local terms energy: -208.204334 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -640.819435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.819435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.097729 (E_RNA) where: Base-Base interactions energy: -444.654 where: short stacking energy: -191.452 Base-Backbone interact. energy: 0.238 local terms energy: -196.681640 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -612.358003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.358003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.578052 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -201.618 Base-Backbone interact. energy: 0.365 local terms energy: -192.348533 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -48.364 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: 171 Temperature: 1.050000 Total energy: -610.716849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.716849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.452334 (E_RNA) where: Base-Base interactions energy: -415.845 where: short stacking energy: -211.914 Base-Backbone interact. energy: -0.201 local terms energy: -204.406634 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -546.126488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.126488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.144531 (E_RNA) where: Base-Base interactions energy: -373.588 where: short stacking energy: -163.324 Base-Backbone interact. energy: 0.716 local terms energy: -173.272375 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -35.534 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: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -482.214538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.214538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.329905 (E_RNA) where: Base-Base interactions energy: -312.860 where: short stacking energy: -136.795 Base-Backbone interact. energy: -0.791 local terms energy: -168.678989 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -369.610931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.610931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.823135 (E_RNA) where: Base-Base interactions energy: -210.821 where: short stacking energy: -95.894 Base-Backbone interact. energy: -2.822 local terms energy: -156.179985 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -15.449 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: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -461.369045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.369045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.008866 (E_RNA) where: Base-Base interactions energy: -314.587 where: short stacking energy: -126.259 Base-Backbone interact. energy: -0.601 local terms energy: -146.820836 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -379.837931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.837931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.907095 (E_RNA) where: Base-Base interactions energy: -231.199 where: short stacking energy: -108.142 Base-Backbone interact. energy: 1.854 local terms energy: -150.562674 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -18.729 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: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -362.142576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.142576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.227343 (E_RNA) where: Base-Base interactions energy: -223.513 where: short stacking energy: -88.752 Base-Backbone interact. energy: -1.160 local terms energy: -137.554093 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -685.147854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.147854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.763692 (E_RNA) where: Base-Base interactions energy: -471.656 where: short stacking energy: -204.954 Base-Backbone interact. energy: 0.397 local terms energy: -214.504980 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -57.335 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -660.935561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.935561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.989374 (E_RNA) where: Base-Base interactions energy: -458.543 where: short stacking energy: -200.933 Base-Backbone interact. energy: 4.161 local terms energy: -206.607310 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -52.922 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: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -610.566234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.566234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.370913 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -215.476 Base-Backbone interact. energy: 1.627 local terms energy: -202.849057 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -60.826 Dist. restrs. and SS energy: 8.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -598.731138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.731138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.818251 (E_RNA) where: Base-Base interactions energy: -414.360 where: short stacking energy: -189.730 Base-Backbone interact. energy: -0.340 local terms energy: -184.118679 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -52.927 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -548.130735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.130735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.213813 (E_RNA) where: Base-Base interactions energy: -371.447 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.179 local terms energy: -176.587980 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -44.420 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -494.049316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.049316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.212044 (E_RNA) where: Base-Base interactions energy: -314.988 where: short stacking energy: -136.774 Base-Backbone interact. energy: 0.733 local terms energy: -179.956784 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -434.061437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.061437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.011333 (E_RNA) where: Base-Base interactions energy: -285.166 where: short stacking energy: -133.320 Base-Backbone interact. energy: 0.238 local terms energy: -150.083851 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -382.870222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.870222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.024446 (E_RNA) where: Base-Base interactions energy: -245.984 where: short stacking energy: -108.121 Base-Backbone interact. energy: 0.323 local terms energy: -137.363771 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -359.127914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.127914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.162964 (E_RNA) where: Base-Base interactions energy: -243.288 where: short stacking energy: -98.821 Base-Backbone interact. energy: -0.673 local terms energy: -115.202259 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -15.794 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: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -358.584187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.584187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.621130 (E_RNA) where: Base-Base interactions energy: -213.675 where: short stacking energy: -96.401 Base-Backbone interact. energy: 1.959 local terms energy: -146.906050 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -17.907 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: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -681.530342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.530342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.030871 (E_RNA) where: Base-Base interactions energy: -477.370 where: short stacking energy: -209.135 Base-Backbone interact. energy: -0.842 local terms energy: -203.818376 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -57.880 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: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -661.773287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.773287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.784107 (E_RNA) where: Base-Base interactions energy: -454.213 where: short stacking energy: -206.652 Base-Backbone interact. energy: -0.488 local terms energy: -207.083337 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -604.822308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.822308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.213430 (E_RNA) where: Base-Base interactions energy: -406.297 where: short stacking energy: -201.989 Base-Backbone interact. energy: 1.294 local terms energy: -209.210576 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -63.727 Dist. restrs. and SS energy: 9.391 (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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -608.959058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.959058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.246210 (E_RNA) where: Base-Base interactions energy: -417.469 where: short stacking energy: -183.790 Base-Backbone interact. energy: -0.030 local terms energy: -191.747381 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -538.863899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.863899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.863899 (E_RNA) where: Base-Base interactions energy: -359.825 where: short stacking energy: -174.012 Base-Backbone interact. energy: -1.376 local terms energy: -177.662836 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -506.539453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.539453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.569432 (E_RNA) where: Base-Base interactions energy: -341.928 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.435 local terms energy: -164.206473 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -37.880 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: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -475.729871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.729871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.363677 (E_RNA) where: Base-Base interactions energy: -309.261 where: short stacking energy: -134.436 Base-Backbone interact. energy: -1.133 local terms energy: -165.969933 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -35.006 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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -381.414607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.414607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.614394 (E_RNA) where: Base-Base interactions energy: -245.234 where: short stacking energy: -111.973 Base-Backbone interact. energy: 1.333 local terms energy: -137.713759 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -17.515 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: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -351.106269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.106269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.221673 (E_RNA) where: Base-Base interactions energy: -227.328 where: short stacking energy: -83.475 Base-Backbone interact. energy: -0.583 local terms energy: -123.310767 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -13.926 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: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -352.688022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.688022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.296070 (E_RNA) where: Base-Base interactions energy: -206.160 where: short stacking energy: -104.731 Base-Backbone interact. energy: 0.517 local terms energy: -147.652658 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -18.077 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: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -676.901773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.901773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.051517 (E_RNA) where: Base-Base interactions energy: -470.052 where: short stacking energy: -211.465 Base-Backbone interact. energy: -0.883 local terms energy: -206.116689 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -671.355229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.355229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.457478 (E_RNA) where: Base-Base interactions energy: -454.843 where: short stacking energy: -197.245 Base-Backbone interact. energy: 0.592 local terms energy: -217.205773 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -58.187 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -612.491034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.491034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.804762 (E_RNA) where: Base-Base interactions energy: -414.923 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.975 local terms energy: -196.907030 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -618.354799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.354799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.796441 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -197.717 Base-Backbone interact. energy: 0.546 local terms energy: -217.413899 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -65.712 Dist. restrs. and SS energy: 9.442 (S_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: 174 Temperature: 1.100000 Total energy: -542.397976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.397976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.658993 (E_RNA) where: Base-Base interactions energy: -369.757 where: short stacking energy: -179.719 Base-Backbone interact. energy: -0.787 local terms energy: -172.115273 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -50.584 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: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -480.182129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.182129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.301057 (E_RNA) where: Base-Base interactions energy: -327.320 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.644 local terms energy: -152.337329 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -31.412 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -446.261298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.261298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.304865 (E_RNA) where: Base-Base interactions energy: -287.938 where: short stacking energy: -144.761 Base-Backbone interact. energy: -0.671 local terms energy: -157.696571 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -34.517 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: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -360.961683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.961683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.004237 (E_RNA) where: Base-Base interactions energy: -223.418 where: short stacking energy: -114.411 Base-Backbone interact. energy: 0.948 local terms energy: -138.534058 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -23.007 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: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -357.841414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.841414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.298558 (E_RNA) where: Base-Base interactions energy: -220.033 where: short stacking energy: -98.221 Base-Backbone interact. energy: -0.824 local terms energy: -137.441576 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -13.893 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: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -342.382127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.382127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.422552 (E_RNA) where: Base-Base interactions energy: -206.436 where: short stacking energy: -91.270 Base-Backbone interact. energy: 0.579 local terms energy: -136.565555 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -670.428088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.428088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.603542 (E_RNA) where: Base-Base interactions energy: -463.003 where: short stacking energy: -202.756 Base-Backbone interact. energy: 1.913 local terms energy: -209.514238 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -672.116580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.116580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.172346 (E_RNA) where: Base-Base interactions energy: -456.335 where: short stacking energy: -198.895 Base-Backbone interact. energy: -1.641 local terms energy: -214.196701 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -55.474 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: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -613.862681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.862681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.279528 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -172.233 Base-Backbone interact. energy: -1.060 local terms energy: -193.985397 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -619.556913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.556913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.909216 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -201.340 Base-Backbone interact. energy: -0.420 local terms energy: -216.192498 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -64.760 Dist. restrs. and SS energy: 10.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -543.019505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.019505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.145208 (E_RNA) where: Base-Base interactions energy: -359.566 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.139 local terms energy: -183.440882 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -36.845 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -496.722499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.722499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.250811 (E_RNA) where: Base-Base interactions energy: -318.716 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.971 local terms energy: -177.563629 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -45.330 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -464.638485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.638485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.786513 (E_RNA) where: Base-Base interactions energy: -310.224 where: short stacking energy: -129.928 Base-Backbone interact. energy: -2.108 local terms energy: -152.454928 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -395.490932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.490932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.690612 (E_RNA) where: Base-Base interactions energy: -256.358 where: short stacking energy: -116.137 Base-Backbone interact. energy: -0.623 local terms energy: -138.710124 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -26.560 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: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -337.584994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.584994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.225824 (E_RNA) where: Base-Base interactions energy: -215.032 where: short stacking energy: -107.372 Base-Backbone interact. energy: -1.046 local terms energy: -122.148195 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -314.380451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.380451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.590329 (E_RNA) where: Base-Base interactions energy: -179.412 where: short stacking energy: -90.301 Base-Backbone interact. energy: -2.245 local terms energy: -137.932755 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 5.210 (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: 176 Temperature: 0.900000 Total energy: -666.453729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.453729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.224499 (E_RNA) where: Base-Base interactions energy: -451.250 where: short stacking energy: -200.374 Base-Backbone interact. energy: -0.015 local terms energy: -215.959389 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -660.538436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.538436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.310539 (E_RNA) where: Base-Base interactions energy: -458.621 where: short stacking energy: -205.478 Base-Backbone interact. energy: 2.909 local terms energy: -205.599011 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -53.572 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: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -624.264121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.264121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.065266 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -195.944 Base-Backbone interact. energy: -0.134 local terms energy: -218.812641 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -66.839 Dist. restrs. and SS energy: 9.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -619.210945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.210945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.453070 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -177.869 Base-Backbone interact. energy: -0.501 local terms energy: -201.669797 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -50.430 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -531.267986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.267986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.435451 (E_RNA) where: Base-Base interactions energy: -354.916 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.238 local terms energy: -176.281420 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -511.981782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.981782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.994676 (E_RNA) where: Base-Base interactions energy: -339.579 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.974 local terms energy: -171.441579 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -38.598 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: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -462.558112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.558112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.040233 (E_RNA) where: Base-Base interactions energy: -301.580 where: short stacking energy: -125.635 Base-Backbone interact. energy: 0.010 local terms energy: -161.470249 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -24.164 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: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -374.672102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.672102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.879016 (E_RNA) where: Base-Base interactions energy: -241.042 where: short stacking energy: -121.094 Base-Backbone interact. energy: -0.684 local terms energy: -133.152667 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -337.743339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.743339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.009594 (E_RNA) where: Base-Base interactions energy: -196.350 where: short stacking energy: -98.897 Base-Backbone interact. energy: -0.369 local terms energy: -141.290812 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -344.033277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.033277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.380170 (E_RNA) where: Base-Base interactions energy: -203.709 where: short stacking energy: -100.730 Base-Backbone interact. energy: -0.698 local terms energy: -139.973294 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -14.121 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: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -682.118598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.118598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.637154 (E_RNA) where: Base-Base interactions energy: -475.383 where: short stacking energy: -205.555 Base-Backbone interact. energy: -0.273 local terms energy: -206.981104 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -58.518 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -641.511472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.511472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.638828 (E_RNA) where: Base-Base interactions energy: -433.911 where: short stacking energy: -208.692 Base-Backbone interact. energy: -0.162 local terms energy: -216.565987 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -69.320 Dist. restrs. and SS energy: 9.127 (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: 177 Temperature: 1.000000 Total energy: -658.277868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.277868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.512181 (E_RNA) where: Base-Base interactions energy: -458.412 where: short stacking energy: -205.516 Base-Backbone interact. energy: -0.751 local terms energy: -199.348502 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -54.321 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -600.609059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.111761 (E_RNA) where: Base-Base interactions energy: -413.109 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.518 local terms energy: -187.484827 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -38.220 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: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -500.048943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.048943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.259360 (E_RNA) where: Base-Base interactions energy: -326.706 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.336 local terms energy: -173.216559 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -510.814690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.814690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.321307 (E_RNA) where: Base-Base interactions energy: -342.706 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.304 local terms energy: -168.311966 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -41.139 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: 177 Temperature: 1.200000 Total energy: -495.563425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.563425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.869050 (E_RNA) where: Base-Base interactions energy: -324.235 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.688 local terms energy: -170.945309 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -31.390 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: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -380.532147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.532147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.324285 (E_RNA) where: Base-Base interactions energy: -234.771 where: short stacking energy: -107.683 Base-Backbone interact. energy: -0.065 local terms energy: -146.487873 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -391.263219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.263219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.862971 (E_RNA) where: Base-Base interactions energy: -237.321 where: short stacking energy: -109.733 Base-Backbone interact. energy: 1.246 local terms energy: -155.788390 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -369.103086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.103086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.472930 (E_RNA) where: Base-Base interactions energy: -239.486 where: short stacking energy: -114.915 Base-Backbone interact. energy: 1.923 local terms energy: -131.909539 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -680.429384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.429384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.111962 (E_RNA) where: Base-Base interactions energy: -472.194 where: short stacking energy: -219.895 Base-Backbone interact. energy: -0.962 local terms energy: -207.956889 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -57.055 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -628.672317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.672317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.917564 (E_RNA) where: Base-Base interactions energy: -413.789 where: short stacking energy: -217.281 Base-Backbone interact. energy: -0.609 local terms energy: -224.519907 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: 10.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -639.308109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.308109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.543338 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -186.351 Base-Backbone interact. energy: -0.759 local terms energy: -206.330283 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -606.821344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.821344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.278155 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.843 local terms energy: -183.420649 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -43.318 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: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -526.373579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.373579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.467030 (E_RNA) where: Base-Base interactions energy: -361.646 where: short stacking energy: -150.408 Base-Backbone interact. energy: 0.010 local terms energy: -164.831004 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -38.361 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -506.411255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.411255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.457732 (E_RNA) where: Base-Base interactions energy: -330.281 where: short stacking energy: -157.030 Base-Backbone interact. energy: 0.174 local terms energy: -176.350024 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -430.252408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.252408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.387214 (E_RNA) where: Base-Base interactions energy: -291.523 where: short stacking energy: -116.360 Base-Backbone interact. energy: -0.941 local terms energy: -137.923250 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -22.850 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: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -380.265434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.265434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.545095 (E_RNA) where: Base-Base interactions energy: -243.636 where: short stacking energy: -115.912 Base-Backbone interact. energy: -0.650 local terms energy: -136.258221 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -402.569470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.569470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.840443 (E_RNA) where: Base-Base interactions energy: -253.975 where: short stacking energy: -120.622 Base-Backbone interact. energy: 0.484 local terms energy: -149.349959 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -380.771805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.771805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.793824 (E_RNA) where: Base-Base interactions energy: -244.966 where: short stacking energy: -107.974 Base-Backbone interact. energy: -0.457 local terms energy: -135.370640 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -14.373 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: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -688.281295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.281295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.044410 (E_RNA) where: Base-Base interactions energy: -474.451 where: short stacking energy: -220.198 Base-Backbone interact. energy: -0.599 local terms energy: -213.994021 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -60.203 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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -654.776820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.776820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.045074 (E_RNA) where: Base-Base interactions energy: -458.221 where: short stacking energy: -199.266 Base-Backbone interact. energy: -0.276 local terms energy: -196.548821 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -51.900 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: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -606.372594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.372594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.385481 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -190.985 Base-Backbone interact. energy: -0.188 local terms energy: -204.249646 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -62.476 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: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -586.862766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.862766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.901415 (E_RNA) where: Base-Base interactions energy: -398.848 where: short stacking energy: -177.279 Base-Backbone interact. energy: -0.595 local terms energy: -187.459102 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -524.460017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.460017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.610018 (E_RNA) where: Base-Base interactions energy: -353.506 where: short stacking energy: -154.822 Base-Backbone interact. energy: -0.461 local terms energy: -170.643358 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -489.559863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.559863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.749251 (E_RNA) where: Base-Base interactions energy: -315.380 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.534 local terms energy: -173.834945 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -33.864 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: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -430.627952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.627952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.026180 (E_RNA) where: Base-Base interactions energy: -286.763 where: short stacking energy: -119.935 Base-Backbone interact. energy: -0.639 local terms energy: -143.624313 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -28.889 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: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -427.428950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.428950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.908500 (E_RNA) where: Base-Base interactions energy: -267.252 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.448 local terms energy: -160.208990 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -35.863 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: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -331.702453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.702453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.136788 (E_RNA) where: Base-Base interactions energy: -209.853 where: short stacking energy: -95.920 Base-Backbone interact. energy: -0.877 local terms energy: -121.406706 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -366.952394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.952394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.113469 (E_RNA) where: Base-Base interactions energy: -232.701 where: short stacking energy: -111.592 Base-Backbone interact. energy: 2.390 local terms energy: -136.803359 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -22.753 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: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -673.749992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.749992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.496264 (E_RNA) where: Base-Base interactions energy: -467.307 where: short stacking energy: -207.880 Base-Backbone interact. energy: 2.363 local terms energy: -209.552751 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -56.937 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -664.714309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.714309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.785037 (E_RNA) where: Base-Base interactions energy: -457.541 where: short stacking energy: -196.561 Base-Backbone interact. energy: 0.295 local terms energy: -208.539226 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -56.923 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: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -613.330568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.330568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.812585 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -209.588 Base-Backbone interact. energy: -0.819 local terms energy: -208.667775 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -66.479 Dist. restrs. and SS energy: 10.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -567.224075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.224075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.449453 (E_RNA) where: Base-Base interactions energy: -381.484 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.588 local terms energy: -185.377451 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -524.259431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.259431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.327626 (E_RNA) where: Base-Base interactions energy: -343.437 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.794 local terms energy: -180.096458 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -471.868947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.868947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.293237 (E_RNA) where: Base-Base interactions energy: -296.298 where: short stacking energy: -137.628 Base-Backbone interact. energy: -0.102 local terms energy: -175.893280 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -490.230567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.230567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542433 (E_RNA) where: Base-Base interactions energy: -314.423 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.426 local terms energy: -175.693439 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -410.659147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.659147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.979705 (E_RNA) where: Base-Base interactions energy: -271.903 where: short stacking energy: -114.434 Base-Backbone interact. energy: -0.808 local terms energy: -138.269152 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -19.241 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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -367.543684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.543684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.636640 (E_RNA) where: Base-Base interactions energy: -237.343 where: short stacking energy: -107.536 Base-Backbone interact. energy: 0.782 local terms energy: -131.075710 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -347.222075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.222075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.497880 (E_RNA) where: Base-Base interactions energy: -215.324 where: short stacking energy: -98.111 Base-Backbone interact. energy: 1.148 local terms energy: -133.321497 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -681.349712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.349712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.546745 (E_RNA) where: Base-Base interactions energy: -473.507 where: short stacking energy: -214.738 Base-Backbone interact. energy: -0.368 local terms energy: -207.671621 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -657.657078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.657078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.144348 (E_RNA) where: Base-Base interactions energy: -455.656 where: short stacking energy: -199.729 Base-Backbone interact. energy: -0.354 local terms energy: -202.134537 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -57.842 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -618.070830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.070830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.284298 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -213.261 Base-Backbone interact. energy: -0.047 local terms energy: -219.795209 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -64.305 Dist. restrs. and SS energy: 11.213 (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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -583.226563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.226563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.300565 (E_RNA) where: Base-Base interactions energy: -388.143 where: short stacking energy: -186.566 Base-Backbone interact. energy: -0.071 local terms energy: -195.086185 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -57.038 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -485.919401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.919401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.212783 (E_RNA) where: Base-Base interactions energy: -316.010 where: short stacking energy: -147.268 Base-Backbone interact. energy: -1.457 local terms energy: -168.745855 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -43.452 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: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -449.559097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.559097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.793705 (E_RNA) where: Base-Base interactions energy: -287.376 where: short stacking energy: -140.315 Base-Backbone interact. energy: -0.209 local terms energy: -162.208453 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -36.416 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: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -436.760876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.760876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.885059 (E_RNA) where: Base-Base interactions energy: -282.898 where: short stacking energy: -136.515 Base-Backbone interact. energy: 2.996 local terms energy: -156.983260 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -30.341 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: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -431.587076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.587076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.032832 (E_RNA) where: Base-Base interactions energy: -281.103 where: short stacking energy: -125.249 Base-Backbone interact. energy: 1.467 local terms energy: -152.396557 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -368.720377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.720377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.115671 (E_RNA) where: Base-Base interactions energy: -234.869 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.649 local terms energy: -133.597692 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -21.983 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -374.805034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.805034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.088457 (E_RNA) where: Base-Base interactions energy: -241.481 where: short stacking energy: -115.841 Base-Backbone interact. energy: -1.786 local terms energy: -131.821417 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -671.066749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.066749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.808006 (E_RNA) where: Base-Base interactions energy: -462.012 where: short stacking energy: -208.330 Base-Backbone interact. energy: -0.505 local terms energy: -209.290926 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -51.463 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: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -662.852860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.852860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.068893 (E_RNA) where: Base-Base interactions energy: -456.755 where: short stacking energy: -201.978 Base-Backbone interact. energy: -0.568 local terms energy: -205.746549 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -56.838 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -616.085839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.085839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.820569 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -208.373 Base-Backbone interact. energy: -0.026 local terms energy: -211.962288 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -63.740 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -587.179747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.179747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.224443 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -182.178 Base-Backbone interact. energy: -0.650 local terms energy: -180.665979 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -477.709902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.709902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.800087 (E_RNA) where: Base-Base interactions energy: -296.227 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.164 local terms energy: -181.409129 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -499.214531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.214531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.177993 (E_RNA) where: Base-Base interactions energy: -324.567 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.873 local terms energy: -174.738264 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -438.619174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.619174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.137758 (E_RNA) where: Base-Base interactions energy: -295.922 where: short stacking energy: -121.507 Base-Backbone interact. energy: -0.690 local terms energy: -142.525441 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -414.494410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.494410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.047824 (E_RNA) where: Base-Base interactions energy: -254.842 where: short stacking energy: -121.060 Base-Backbone interact. energy: -0.922 local terms energy: -159.283666 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -410.584704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.584704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.996443 (E_RNA) where: Base-Base interactions energy: -262.028 where: short stacking energy: -121.606 Base-Backbone interact. energy: -0.670 local terms energy: -148.299269 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -23.453 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: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -337.397389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.397389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.696719 (E_RNA) where: Base-Base interactions energy: -200.950 where: short stacking energy: -89.658 Base-Backbone interact. energy: -0.737 local terms energy: -136.010221 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -14.705 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: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -674.672818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.672818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.270312 (E_RNA) where: Base-Base interactions energy: -460.014 where: short stacking energy: -208.115 Base-Backbone interact. energy: -0.447 local terms energy: -214.808850 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -55.965 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -682.724818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.724818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.118498 (E_RNA) where: Base-Base interactions energy: -462.939 where: short stacking energy: -210.227 Base-Backbone interact. energy: -0.897 local terms energy: -219.282744 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -626.254689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.254689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.114220 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -210.361 Base-Backbone interact. energy: -0.265 local terms energy: -218.241830 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -587.043730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.043730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337085 (E_RNA) where: Base-Base interactions energy: -388.967 where: short stacking energy: -175.933 Base-Backbone interact. energy: -0.692 local terms energy: -197.677910 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -489.553426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.553426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.070065 (E_RNA) where: Base-Base interactions energy: -319.016 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.154 local terms energy: -170.899407 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -496.261700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.261700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.625354 (E_RNA) where: Base-Base interactions energy: -321.666 where: short stacking energy: -149.457 Base-Backbone interact. energy: -0.367 local terms energy: -174.592725 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -32.565 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: 183 Temperature: 1.200000 Total energy: -465.310281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.310281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.570082 (E_RNA) where: Base-Base interactions energy: -305.037 where: short stacking energy: -146.579 Base-Backbone interact. energy: -0.114 local terms energy: -160.419105 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -432.863359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.863359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.908965 (E_RNA) where: Base-Base interactions energy: -265.798 where: short stacking energy: -130.752 Base-Backbone interact. energy: -0.180 local terms energy: -166.931178 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -34.485 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: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -409.952830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.952830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.459154 (E_RNA) where: Base-Base interactions energy: -256.062 where: short stacking energy: -119.780 Base-Backbone interact. energy: -1.509 local terms energy: -152.888461 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -345.386251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.386251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.714018 (E_RNA) where: Base-Base interactions energy: -216.855 where: short stacking energy: -102.834 Base-Backbone interact. energy: -0.522 local terms energy: -128.336458 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -668.404857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.404857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.639776 (E_RNA) where: Base-Base interactions energy: -452.258 where: short stacking energy: -194.423 Base-Backbone interact. energy: -0.497 local terms energy: -215.884324 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -664.187419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.187419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.211008 (E_RNA) where: Base-Base interactions energy: -465.802 where: short stacking energy: -204.798 Base-Backbone interact. energy: -0.534 local terms energy: -197.874709 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -576.498954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.498954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.758001 (E_RNA) where: Base-Base interactions energy: -390.315 where: short stacking energy: -166.152 Base-Backbone interact. energy: 0.224 local terms energy: -186.666651 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -588.093967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.093967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307911 (E_RNA) where: Base-Base interactions energy: -394.453 where: short stacking energy: -195.868 Base-Backbone interact. energy: -0.296 local terms energy: -203.558102 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -62.907 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: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -505.990867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.990867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.125948 (E_RNA) where: Base-Base interactions energy: -321.199 where: short stacking energy: -141.268 Base-Backbone interact. energy: -0.405 local terms energy: -184.522133 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -31.029 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -491.332873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.332873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.076422 (E_RNA) where: Base-Base interactions energy: -323.151 where: short stacking energy: -182.150 Base-Backbone interact. energy: 1.668 local terms energy: -170.593267 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -468.962865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.962865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.045974 (E_RNA) where: Base-Base interactions energy: -302.991 where: short stacking energy: -155.416 Base-Backbone interact. energy: 2.077 local terms energy: -169.131553 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -425.910798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.910798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.545853 (E_RNA) where: Base-Base interactions energy: -277.172 where: short stacking energy: -151.740 Base-Backbone interact. energy: -0.452 local terms energy: -148.922078 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -411.601250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.601250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.157926 (E_RNA) where: Base-Base interactions energy: -248.179 where: short stacking energy: -116.327 Base-Backbone interact. energy: -0.554 local terms energy: -163.425623 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -342.824366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.824366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.182677 (E_RNA) where: Base-Base interactions energy: -215.203 where: short stacking energy: -112.866 Base-Backbone interact. energy: -0.186 local terms energy: -127.793345 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -19.101 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -662.746973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.746973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.764192 (E_RNA) where: Base-Base interactions energy: -456.235 where: short stacking energy: -201.784 Base-Backbone interact. energy: -0.905 local terms energy: -205.624923 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -52.418 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: 185 Temperature: 0.950000 Total energy: -659.445571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.445571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.923780 (E_RNA) where: Base-Base interactions energy: -450.159 where: short stacking energy: -197.210 Base-Backbone interact. energy: -1.769 local terms energy: -207.996005 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -605.939098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.939098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.055822 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -193.632 Base-Backbone interact. energy: -0.959 local terms energy: -178.209634 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -585.365770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.365770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627064 (E_RNA) where: Base-Base interactions energy: -399.668 where: short stacking energy: -184.735 Base-Backbone interact. energy: -0.413 local terms energy: -195.546354 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -57.907 Dist. restrs. and SS energy: 10.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -482.756932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.756932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.765440 (E_RNA) where: Base-Base interactions energy: -314.964 where: short stacking energy: -144.160 Base-Backbone interact. energy: -0.347 local terms energy: -167.454715 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -31.430 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -476.893459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.893459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.999517 (E_RNA) where: Base-Base interactions energy: -304.123 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.126 local terms energy: -172.750326 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -39.638 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: 185 Temperature: 1.200000 Total energy: -444.558446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.558446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.700445 (E_RNA) where: Base-Base interactions energy: -278.725 where: short stacking energy: -129.210 Base-Backbone interact. energy: -0.419 local terms energy: -165.556581 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -426.527847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.527847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.587275 (E_RNA) where: Base-Base interactions energy: -272.615 where: short stacking energy: -126.584 Base-Backbone interact. energy: -1.838 local terms energy: -152.134206 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -426.438920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.438920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.793563 (E_RNA) where: Base-Base interactions energy: -286.269 where: short stacking energy: -132.438 Base-Backbone interact. energy: -0.430 local terms energy: -140.095212 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -360.466454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.466454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.579851 (E_RNA) where: Base-Base interactions energy: -229.707 where: short stacking energy: -97.588 Base-Backbone interact. energy: -0.230 local terms energy: -130.643427 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -676.124352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.124352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.681089 (E_RNA) where: Base-Base interactions energy: -447.833 where: short stacking energy: -204.565 Base-Backbone interact. energy: -1.032 local terms energy: -227.816504 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -58.059 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -667.111785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.111785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.889970 (E_RNA) where: Base-Base interactions energy: -460.735 where: short stacking energy: -208.690 Base-Backbone interact. energy: 0.854 local terms energy: -208.008876 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -56.498 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: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -602.144508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.144508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.225706 (E_RNA) where: Base-Base interactions energy: -396.942 where: short stacking energy: -197.212 Base-Backbone interact. energy: -0.400 local terms energy: -215.882816 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -65.082 Dist. restrs. and SS energy: 11.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -591.152822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.372057 (E_RNA) where: Base-Base interactions energy: -398.277 where: short stacking energy: -183.245 Base-Backbone interact. energy: -0.680 local terms energy: -192.414616 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -54.083 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -487.166539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.166539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.669590 (E_RNA) where: Base-Base interactions energy: -305.026 where: short stacking energy: -145.217 Base-Backbone interact. energy: 0.316 local terms energy: -182.959646 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -455.663732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.663732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.937732 (E_RNA) where: Base-Base interactions energy: -303.220 where: short stacking energy: -129.030 Base-Backbone interact. energy: 0.052 local terms energy: -152.770075 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -443.895179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.895179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.911332 (E_RNA) where: Base-Base interactions energy: -290.124 where: short stacking energy: -129.451 Base-Backbone interact. energy: -0.638 local terms energy: -153.149661 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -34.739 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: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -452.399849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.399849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.433444 (E_RNA) where: Base-Base interactions energy: -296.883 where: short stacking energy: -138.350 Base-Backbone interact. energy: -0.545 local terms energy: -155.005379 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -357.088537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.088537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.426387 (E_RNA) where: Base-Base interactions energy: -204.182 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.293 local terms energy: -152.951422 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -25.646 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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -355.417236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.417236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.688194 (E_RNA) where: Base-Base interactions energy: -227.183 where: short stacking energy: -105.430 Base-Backbone interact. energy: -0.242 local terms energy: -128.263353 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -15.126 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: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -665.297456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.297456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.450144 (E_RNA) where: Base-Base interactions energy: -455.942 where: short stacking energy: -211.181 Base-Backbone interact. energy: -0.987 local terms energy: -208.521055 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -675.693526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.693526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.881077 (E_RNA) where: Base-Base interactions energy: -470.036 where: short stacking energy: -209.172 Base-Backbone interact. energy: 0.617 local terms energy: -206.462028 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -59.891 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -625.427996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.427996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.442577 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -215.842 Base-Backbone interact. energy: -0.018 local terms energy: -214.743397 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -68.109 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: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -553.042774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.042774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.323654 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -151.591 Base-Backbone interact. energy: -1.352 local terms energy: -173.102542 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -481.485909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.485909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.799843 (E_RNA) where: Base-Base interactions energy: -305.143 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.101 local terms energy: -176.555733 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -40.800 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: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -478.431108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.431108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.662781 (E_RNA) where: Base-Base interactions energy: -311.439 where: short stacking energy: -150.879 Base-Backbone interact. energy: 0.904 local terms energy: -168.127727 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -41.998 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: 187 Temperature: 1.200000 Total energy: -432.148671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.148671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.797812 (E_RNA) where: Base-Base interactions energy: -277.816 where: short stacking energy: -125.414 Base-Backbone interact. energy: -0.156 local terms energy: -154.825713 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -20.150 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: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -435.293468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.293468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.446399 (E_RNA) where: Base-Base interactions energy: -278.560 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.369 local terms energy: -156.518291 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -38.805 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: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -356.972915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.972915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.156422 (E_RNA) where: Base-Base interactions energy: -230.212 where: short stacking energy: -100.682 Base-Backbone interact. energy: -0.405 local terms energy: -126.538734 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -20.958 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: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -358.858217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.858217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.967615 (E_RNA) where: Base-Base interactions energy: -222.403 where: short stacking energy: -106.133 Base-Backbone interact. energy: 2.376 local terms energy: -138.941059 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -25.370 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -681.370212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.370212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.030037 (E_RNA) where: Base-Base interactions energy: -468.801 where: short stacking energy: -207.373 Base-Backbone interact. energy: -0.676 local terms energy: -212.552939 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -60.898 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: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -661.669553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.669553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.927546 (E_RNA) where: Base-Base interactions energy: -462.940 where: short stacking energy: -203.574 Base-Backbone interact. energy: 0.585 local terms energy: -199.573168 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.541 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: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -618.227617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.227617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.398612 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -204.884 Base-Backbone interact. energy: -0.517 local terms energy: -204.210961 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -61.594 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: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -571.839857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.839857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.109228 (E_RNA) where: Base-Base interactions energy: -380.922 where: short stacking energy: -172.439 Base-Backbone interact. energy: -1.147 local terms energy: -190.040424 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -42.662 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -446.503323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.503323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.834323 (E_RNA) where: Base-Base interactions energy: -285.365 where: short stacking energy: -147.060 Base-Backbone interact. energy: -0.070 local terms energy: -161.399056 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -29.743 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -477.568911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.568911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.778041 (E_RNA) where: Base-Base interactions energy: -306.515 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.266 local terms energy: -170.997496 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -431.400281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.400281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.674141 (E_RNA) where: Base-Base interactions energy: -273.833 where: short stacking energy: -133.591 Base-Backbone interact. energy: 0.678 local terms energy: -158.519334 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -423.457858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.457858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.481574 (E_RNA) where: Base-Base interactions energy: -263.238 where: short stacking energy: -122.144 Base-Backbone interact. energy: -0.547 local terms energy: -159.697009 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -26.911 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: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -355.376993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.376993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.692404 (E_RNA) where: Base-Base interactions energy: -215.326 where: short stacking energy: -94.855 Base-Backbone interact. energy: -0.223 local terms energy: -140.142700 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -356.171404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.171404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.229997 (E_RNA) where: Base-Base interactions energy: -218.403 where: short stacking energy: -95.093 Base-Backbone interact. energy: -0.851 local terms energy: -136.975945 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -18.626 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: 189 Temperature: 0.900000 Total energy: -684.350562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.350562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.594985 (E_RNA) where: Base-Base interactions energy: -462.957 where: short stacking energy: -202.611 Base-Backbone interact. energy: -0.676 local terms energy: -220.962031 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -61.014 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -643.353861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.353861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.582642 (E_RNA) where: Base-Base interactions energy: -447.823 where: short stacking energy: -192.169 Base-Backbone interact. energy: 0.817 local terms energy: -196.577073 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -44.921 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: 189 Temperature: 1.000000 Total energy: -626.426991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.426991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.496492 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -213.166 Base-Backbone interact. energy: -0.082 local terms energy: -218.524691 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -61.943 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -596.129889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.129889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.153258 (E_RNA) where: Base-Base interactions energy: -408.108 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.643 local terms energy: -187.402923 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -514.897613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.897613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.224444 (E_RNA) where: Base-Base interactions energy: -324.454 where: short stacking energy: -175.256 Base-Backbone interact. energy: -0.634 local terms energy: -190.136651 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -47.099 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: 189 Temperature: 1.150000 Total energy: -460.047842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.047842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.265965 (E_RNA) where: Base-Base interactions energy: -303.103 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.854 local terms energy: -156.308937 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -400.379360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.379360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.049346 (E_RNA) where: Base-Base interactions energy: -252.900 where: short stacking energy: -118.655 Base-Backbone interact. energy: -0.218 local terms energy: -147.931830 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -17.014 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: 189 Temperature: 1.250000 Total energy: -456.464024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.464024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.349548 (E_RNA) where: Base-Base interactions energy: -294.773 where: short stacking energy: -133.945 Base-Backbone interact. energy: -0.663 local terms energy: -161.913400 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -358.211191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.211191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.478901 (E_RNA) where: Base-Base interactions energy: -211.490 where: short stacking energy: -103.178 Base-Backbone interact. energy: -0.915 local terms energy: -146.073269 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -19.405 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: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -337.582880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.582880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.678825 (E_RNA) where: Base-Base interactions energy: -209.469 where: short stacking energy: -104.247 Base-Backbone interact. energy: 0.005 local terms energy: -128.215646 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -26.075 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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -671.290787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.290787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.224407 (E_RNA) where: Base-Base interactions energy: -461.935 where: short stacking energy: -203.747 Base-Backbone interact. energy: -0.474 local terms energy: -209.816239 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -56.530 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: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -669.086930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.086930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.638426 (E_RNA) where: Base-Base interactions energy: -448.598 where: short stacking energy: -207.608 Base-Backbone interact. energy: -0.927 local terms energy: -220.113385 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -62.480 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: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -599.784650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.784650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.321072 (E_RNA) where: Base-Base interactions energy: -404.921 where: short stacking energy: -184.917 Base-Backbone interact. energy: -0.532 local terms energy: -203.867980 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -54.945 Dist. restrs. and SS energy: 9.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -588.285783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.603177 (E_RNA) where: Base-Base interactions energy: -401.978 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.947 local terms energy: -185.678195 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -501.207771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.207771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.736741 (E_RNA) where: Base-Base interactions energy: -321.614 where: short stacking energy: -167.428 Base-Backbone interact. energy: 0.134 local terms energy: -180.256427 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -460.012426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.012426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.855906 (E_RNA) where: Base-Base interactions energy: -300.308 where: short stacking energy: -143.351 Base-Backbone interact. energy: -0.750 local terms energy: -159.797693 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -459.610653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.610653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.695245 (E_RNA) where: Base-Base interactions energy: -308.426 where: short stacking energy: -136.867 Base-Backbone interact. energy: 0.674 local terms energy: -151.943546 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -23.665 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: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -411.497220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.497220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.581428 (E_RNA) where: Base-Base interactions energy: -263.625 where: short stacking energy: -123.597 Base-Backbone interact. energy: -0.374 local terms energy: -147.582669 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -355.318964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.318964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.330004 (E_RNA) where: Base-Base interactions energy: -211.336 where: short stacking energy: -102.272 Base-Backbone interact. energy: -0.456 local terms energy: -143.538881 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -26.655 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: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -355.607671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.607671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.159694 (E_RNA) where: Base-Base interactions energy: -218.400 where: short stacking energy: -97.714 Base-Backbone interact. energy: 2.027 local terms energy: -139.787015 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -664.828089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.828089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.016207 (E_RNA) where: Base-Base interactions energy: -459.722 where: short stacking energy: -205.232 Base-Backbone interact. energy: -0.427 local terms energy: -204.867548 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -53.978 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: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -667.089765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.089765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.803484 (E_RNA) where: Base-Base interactions energy: -458.474 where: short stacking energy: -214.364 Base-Backbone interact. energy: -0.480 local terms energy: -208.849339 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -613.957580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.957580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.341090 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -203.862 Base-Backbone interact. energy: -0.037 local terms energy: -211.027021 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -62.573 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: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -577.670656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.670656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.732368 (E_RNA) where: Base-Base interactions energy: -380.975 where: short stacking energy: -174.536 Base-Backbone interact. energy: -0.172 local terms energy: -196.584828 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -47.686 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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -468.796238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.796238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.799393 (E_RNA) where: Base-Base interactions energy: -300.046 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.530 local terms energy: -168.223426 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -41.220 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: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -488.551392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.551392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.712167 (E_RNA) where: Base-Base interactions energy: -315.103 where: short stacking energy: -143.438 Base-Backbone interact. energy: -1.454 local terms energy: -172.155417 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -463.043701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.043701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.043900 (E_RNA) where: Base-Base interactions energy: -296.729 where: short stacking energy: -150.158 Base-Backbone interact. energy: 0.952 local terms energy: -167.266476 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -29.800 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: 191 Temperature: 1.250000 Total energy: -420.702558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.702558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.116372 (E_RNA) where: Base-Base interactions energy: -269.334 where: short stacking energy: -113.956 Base-Backbone interact. energy: -0.694 local terms energy: -151.088090 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -373.290910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.290910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.474953 (E_RNA) where: Base-Base interactions energy: -235.126 where: short stacking energy: -112.418 Base-Backbone interact. energy: -0.764 local terms energy: -137.585315 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -23.480 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: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -314.256943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.256943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.804445 (E_RNA) where: Base-Base interactions energy: -185.848 where: short stacking energy: -97.946 Base-Backbone interact. energy: 2.064 local terms energy: -131.020625 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -9.191 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: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -666.119004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.119004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.599930 (E_RNA) where: Base-Base interactions energy: -455.103 where: short stacking energy: -200.068 Base-Backbone interact. energy: -0.497 local terms energy: -211.000348 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -55.042 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -678.782244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.782244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.276499 (E_RNA) where: Base-Base interactions energy: -465.630 where: short stacking energy: -216.938 Base-Backbone interact. energy: -1.684 local terms energy: -211.962776 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -62.292 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: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -605.000939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.000939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.245851 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -199.633 Base-Backbone interact. energy: -0.380 local terms energy: -184.997598 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -56.391 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: 192 Temperature: 1.050000 Total energy: -607.877029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.198881 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -199.733 Base-Backbone interact. energy: -0.757 local terms energy: -210.381432 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -64.222 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -510.940749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.940749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.369900 (E_RNA) where: Base-Base interactions energy: -336.444 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.438 local terms energy: -174.487726 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -46.867 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -457.481425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.481425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.758070 (E_RNA) where: Base-Base interactions energy: -298.362 where: short stacking energy: -153.053 Base-Backbone interact. energy: 0.760 local terms energy: -160.156260 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -440.262697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.262697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.645065 (E_RNA) where: Base-Base interactions energy: -278.880 where: short stacking energy: -131.268 Base-Backbone interact. energy: -0.843 local terms energy: -160.922319 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -32.407 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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -456.481690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.481690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.636867 (E_RNA) where: Base-Base interactions energy: -298.510 where: short stacking energy: -148.189 Base-Backbone interact. energy: 0.708 local terms energy: -159.834080 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 1.155 (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: 192 Temperature: 1.300000 Total energy: -395.974816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.974816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.677819 (E_RNA) where: Base-Base interactions energy: -241.531 where: short stacking energy: -111.489 Base-Backbone interact. energy: -0.495 local terms energy: -154.651976 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -324.215204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.215204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.228332 (E_RNA) where: Base-Base interactions energy: -197.942 where: short stacking energy: -87.467 Base-Backbone interact. energy: -1.940 local terms energy: -124.346959 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -7.732 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: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -677.080708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.080708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.380204 (E_RNA) where: Base-Base interactions energy: -463.251 where: short stacking energy: -214.502 Base-Backbone interact. energy: 0.515 local terms energy: -214.644181 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -59.201 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: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -661.826663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.826663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.105484 (E_RNA) where: Base-Base interactions energy: -461.200 where: short stacking energy: -209.116 Base-Backbone interact. energy: 0.452 local terms energy: -201.357268 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -585.428738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.428738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.560605 (E_RNA) where: Base-Base interactions energy: -402.173 where: short stacking energy: -176.931 Base-Backbone interact. energy: -0.249 local terms energy: -183.138472 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -623.029744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.029744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.089739 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -204.386 Base-Backbone interact. energy: -0.903 local terms energy: -220.978452 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -65.026 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: 193 Temperature: 1.100000 Total energy: -512.979047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.979047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.203518 (E_RNA) where: Base-Base interactions energy: -347.170 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.451 local terms energy: -165.582728 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -36.191 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: 193 Temperature: 1.150000 Total energy: -475.086029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.086029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.192773 (E_RNA) where: Base-Base interactions energy: -300.201 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.225 local terms energy: -174.766797 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -42.507 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: 193 Temperature: 1.200000 Total energy: -444.964364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.964364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.971607 (E_RNA) where: Base-Base interactions energy: -279.611 where: short stacking energy: -132.835 Base-Backbone interact. energy: -0.342 local terms energy: -165.018786 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -31.642 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: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -453.430494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.430494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.581654 (E_RNA) where: Base-Base interactions energy: -296.267 where: short stacking energy: -135.252 Base-Backbone interact. energy: 0.142 local terms energy: -157.456963 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -367.992860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.992860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.064554 (E_RNA) where: Base-Base interactions energy: -221.425 where: short stacking energy: -116.015 Base-Backbone interact. energy: -1.700 local terms energy: -144.939445 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -330.546624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.546624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.808408 (E_RNA) where: Base-Base interactions energy: -196.566 where: short stacking energy: -92.676 Base-Backbone interact. energy: -1.242 local terms energy: -132.999831 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -15.253 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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -673.220854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.220854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.688546 (E_RNA) where: Base-Base interactions energy: -467.052 where: short stacking energy: -209.884 Base-Backbone interact. energy: -0.064 local terms energy: -206.572995 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -59.139 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: 194 Temperature: 0.950000 Total energy: -670.349778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.349778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.401993 (E_RNA) where: Base-Base interactions energy: -455.367 where: short stacking energy: -208.874 Base-Backbone interact. energy: -0.596 local terms energy: -214.439033 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -54.492 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -615.478063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.478063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.866793 (E_RNA) where: Base-Base interactions energy: -411.308 where: short stacking energy: -180.170 Base-Backbone interact. energy: -0.239 local terms energy: -204.320064 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -51.989 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: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -609.199585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.199585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.079105 (E_RNA) where: Base-Base interactions energy: -413.201 where: short stacking energy: -210.156 Base-Backbone interact. energy: -0.212 local terms energy: -205.665956 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -61.867 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -487.187481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.187481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.310065 (E_RNA) where: Base-Base interactions energy: -312.134 where: short stacking energy: -143.865 Base-Backbone interact. energy: 0.063 local terms energy: -175.239025 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -32.530 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: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -474.059254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.059254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.088570 (E_RNA) where: Base-Base interactions energy: -297.388 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.431 local terms energy: -176.269810 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -480.441304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.441304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.993362 (E_RNA) where: Base-Base interactions energy: -299.946 where: short stacking energy: -128.098 Base-Backbone interact. energy: -0.734 local terms energy: -180.313579 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -34.886 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: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -436.101959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.101959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.347974 (E_RNA) where: Base-Base interactions energy: -278.552 where: short stacking energy: -118.268 Base-Backbone interact. energy: -0.494 local terms energy: -157.302025 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -26.430 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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -374.376321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.376321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.858375 (E_RNA) where: Base-Base interactions energy: -228.854 where: short stacking energy: -104.888 Base-Backbone interact. energy: -1.435 local terms energy: -144.568804 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -330.183228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.183228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.327870 (E_RNA) where: Base-Base interactions energy: -202.023 where: short stacking energy: -98.496 Base-Backbone interact. energy: -0.959 local terms energy: -127.345662 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -691.259286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.259286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.553753 (E_RNA) where: Base-Base interactions energy: -479.844 where: short stacking energy: -209.348 Base-Backbone interact. energy: -0.543 local terms energy: -211.167338 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -57.517 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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -659.878981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.878981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.938456 (E_RNA) where: Base-Base interactions energy: -454.065 where: short stacking energy: -207.697 Base-Backbone interact. energy: -0.328 local terms energy: -205.544898 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -58.527 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -612.281427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.281427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.812082 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -188.991 Base-Backbone interact. energy: -0.291 local terms energy: -190.292971 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -51.569 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: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -619.967918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.967918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.881211 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -210.127 Base-Backbone interact. energy: 0.164 local terms energy: -212.881011 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -64.115 Dist. restrs. and SS energy: 9.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -491.907664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.907664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.108714 (E_RNA) where: Base-Base interactions energy: -310.611 where: short stacking energy: -143.409 Base-Backbone interact. energy: -0.523 local terms energy: -180.974252 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -494.816378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.816378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.111472 (E_RNA) where: Base-Base interactions energy: -319.048 where: short stacking energy: -136.637 Base-Backbone interact. energy: 0.997 local terms energy: -177.060290 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -34.077 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: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -473.212271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.212271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.507107 (E_RNA) where: Base-Base interactions energy: -310.505 where: short stacking energy: -143.387 Base-Backbone interact. energy: -0.003 local terms energy: -163.999538 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -435.239873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.239873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.454370 (E_RNA) where: Base-Base interactions energy: -283.493 where: short stacking energy: -134.265 Base-Backbone interact. energy: 0.339 local terms energy: -152.300299 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -377.132906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.132906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.268459 (E_RNA) where: Base-Base interactions energy: -240.850 where: short stacking energy: -107.717 Base-Backbone interact. energy: -0.636 local terms energy: -135.782574 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -325.495139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.495139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.829697 (E_RNA) where: Base-Base interactions energy: -191.129 where: short stacking energy: -92.545 Base-Backbone interact. energy: -0.167 local terms energy: -134.533188 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -17.718 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: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -694.222282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.222282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.224991 (E_RNA) where: Base-Base interactions energy: -478.240 where: short stacking energy: -210.227 Base-Backbone interact. energy: -0.158 local terms energy: -215.827272 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -61.881 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: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -661.761208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.761208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.923289 (E_RNA) where: Base-Base interactions energy: -460.332 where: short stacking energy: -212.326 Base-Backbone interact. energy: -0.592 local terms energy: -200.999576 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -624.708710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.708710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.665970 (E_RNA) where: Base-Base interactions energy: -417.506 where: short stacking energy: -205.948 Base-Backbone interact. energy: -0.157 local terms energy: -216.003002 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -64.766 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -615.237657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.237657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.404327 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -182.600 Base-Backbone interact. energy: -0.068 local terms energy: -187.511713 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -532.608461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.608461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000058 (E_RNA) where: Base-Base interactions energy: -363.306 where: short stacking energy: -160.020 Base-Backbone interact. energy: 0.986 local terms energy: -171.679944 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -465.804077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.804077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.341577 (E_RNA) where: Base-Base interactions energy: -320.226 where: short stacking energy: -128.133 Base-Backbone interact. energy: -0.955 local terms energy: -145.160660 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -438.584041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.584041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.643588 (E_RNA) where: Base-Base interactions energy: -280.156 where: short stacking energy: -136.162 Base-Backbone interact. energy: -1.044 local terms energy: -157.443705 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -36.138 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: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -412.883157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.883157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.220426 (E_RNA) where: Base-Base interactions energy: -265.105 where: short stacking energy: -131.171 Base-Backbone interact. energy: 4.096 local terms energy: -152.210927 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -31.261 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: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -359.491452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.491452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.604012 (E_RNA) where: Base-Base interactions energy: -224.014 where: short stacking energy: -94.489 Base-Backbone interact. energy: -0.003 local terms energy: -135.586754 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -15.429 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: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -359.796273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.796273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.898589 (E_RNA) where: Base-Base interactions energy: -229.634 where: short stacking energy: -103.663 Base-Backbone interact. energy: -0.911 local terms energy: -129.353395 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -708.037489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.037489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.350617 (E_RNA) where: Base-Base interactions energy: -486.707 where: short stacking energy: -213.929 Base-Backbone interact. energy: -0.674 local terms energy: -220.969660 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -63.418 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -654.303909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.303909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.845847 (E_RNA) where: Base-Base interactions energy: -450.245 where: short stacking energy: -204.433 Base-Backbone interact. energy: 0.806 local terms energy: -205.406776 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -634.704923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.704923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.248743 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -209.652 Base-Backbone interact. energy: -0.057 local terms energy: -231.497390 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -70.175 Dist. restrs. and SS energy: 9.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -615.395289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.395289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.496710 (E_RNA) where: Base-Base interactions energy: -427.676 where: short stacking energy: -183.338 Base-Backbone interact. energy: 1.847 local terms energy: -189.667549 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -523.024511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.024511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.024511 (E_RNA) where: Base-Base interactions energy: -355.703 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.795 local terms energy: -166.527343 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -37.477 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: 197 Temperature: 1.150000 Total energy: -451.530994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.530994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.622116 (E_RNA) where: Base-Base interactions energy: -296.528 where: short stacking energy: -147.514 Base-Backbone interact. energy: -0.538 local terms energy: -154.555833 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -32.512 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: 197 Temperature: 1.200000 Total energy: -452.199346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.199346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.357892 (E_RNA) where: Base-Base interactions energy: -288.007 where: short stacking energy: -153.728 Base-Backbone interact. energy: 1.749 local terms energy: -166.100544 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -434.648673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.648673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.620770 (E_RNA) where: Base-Base interactions energy: -276.550 where: short stacking energy: -125.008 Base-Backbone interact. energy: -0.689 local terms energy: -158.381875 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -32.467 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: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -348.788762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.788762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.850289 (E_RNA) where: Base-Base interactions energy: -220.248 where: short stacking energy: -100.116 Base-Backbone interact. energy: -0.285 local terms energy: -128.316942 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -13.604 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: 197 Temperature: 1.350000 Total energy: -362.528739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.528739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.878628 (E_RNA) where: Base-Base interactions energy: -222.145 where: short stacking energy: -98.249 Base-Backbone interact. energy: -0.478 local terms energy: -140.256116 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -701.730648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.730648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.050468 (E_RNA) where: Base-Base interactions energy: -495.974 where: short stacking energy: -218.055 Base-Backbone interact. energy: -0.665 local terms energy: -205.411793 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -58.332 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: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -659.739171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.739171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.856289 (E_RNA) where: Base-Base interactions energy: -447.729 where: short stacking energy: -200.037 Base-Backbone interact. energy: -0.760 local terms energy: -211.367080 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -54.012 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -633.310031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.310031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.353841 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -185.700 Base-Backbone interact. energy: -0.690 local terms energy: -200.375881 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -586.035317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.035317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.375193 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -192.311 Base-Backbone interact. energy: -0.607 local terms energy: -201.187618 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: 10.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -494.767443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.767443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.030079 (E_RNA) where: Base-Base interactions energy: -322.510 where: short stacking energy: -142.353 Base-Backbone interact. energy: -0.322 local terms energy: -172.197871 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -32.877 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: 198 Temperature: 1.150000 Total energy: -500.362485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.362485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.569568 (E_RNA) where: Base-Base interactions energy: -323.159 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.420 local terms energy: -176.990871 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -466.986515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.986515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.217122 (E_RNA) where: Base-Base interactions energy: -318.567 where: short stacking energy: -138.103 Base-Backbone interact. energy: -0.408 local terms energy: -148.242175 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -405.441911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.441911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.650786 (E_RNA) where: Base-Base interactions energy: -263.984 where: short stacking energy: -112.180 Base-Backbone interact. energy: 0.022 local terms energy: -141.688069 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -15.610 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: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -393.523235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.523235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.867015 (E_RNA) where: Base-Base interactions energy: -268.000 where: short stacking energy: -121.496 Base-Backbone interact. energy: -0.503 local terms energy: -125.363511 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -23.196 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: 198 Temperature: 1.350000 Total energy: -367.351083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.351083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.582688 (E_RNA) where: Base-Base interactions energy: -234.090 where: short stacking energy: -120.076 Base-Backbone interact. energy: -0.936 local terms energy: -132.556917 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -700.031200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.031200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.417447 (E_RNA) where: Base-Base interactions energy: -489.286 where: short stacking energy: -214.798 Base-Backbone interact. energy: -0.793 local terms energy: -210.339049 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -64.260 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -665.096905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.096905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.268478 (E_RNA) where: Base-Base interactions energy: -453.444 where: short stacking energy: -197.247 Base-Backbone interact. energy: -0.817 local terms energy: -211.007783 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -54.158 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: 199 Temperature: 1.000000 Total energy: -628.991584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.991584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.332590 (E_RNA) where: Base-Base interactions energy: -439.930 where: short stacking energy: -182.703 Base-Backbone interact. energy: 0.004 local terms energy: -189.406624 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -46.606 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: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -618.137494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.137494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.170700 (E_RNA) where: Base-Base interactions energy: -406.140 where: short stacking energy: -207.737 Base-Backbone interact. energy: -0.066 local terms energy: -220.965513 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -505.199521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.199521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.451531 (E_RNA) where: Base-Base interactions energy: -336.776 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.559 local terms energy: -168.116747 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -496.786950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.786950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.127854 (E_RNA) where: Base-Base interactions energy: -329.579 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.070 local terms energy: -167.479482 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -43.831 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: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -442.996308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.996308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.635643 (E_RNA) where: Base-Base interactions energy: -272.147 where: short stacking energy: -139.407 Base-Backbone interact. energy: -0.451 local terms energy: -171.037993 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -425.081997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.081997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.522078 (E_RNA) where: Base-Base interactions energy: -258.306 where: short stacking energy: -122.982 Base-Backbone interact. energy: -1.182 local terms energy: -166.034659 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -392.907280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.907280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.215303 (E_RNA) where: Base-Base interactions energy: -255.726 where: short stacking energy: -126.419 Base-Backbone interact. energy: -1.485 local terms energy: -136.004551 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -364.838725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.838725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.874897 (E_RNA) where: Base-Base interactions energy: -243.816 where: short stacking energy: -97.266 Base-Backbone interact. energy: 5.790 local terms energy: -126.849682 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -673.987510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.987510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.737683 (E_RNA) where: Base-Base interactions energy: -459.849 where: short stacking energy: -205.595 Base-Backbone interact. energy: -0.696 local terms energy: -214.192025 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -55.161 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -697.635580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.635580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.635435 (E_RNA) where: Base-Base interactions energy: -481.973 where: short stacking energy: -203.037 Base-Backbone interact. energy: -0.707 local terms energy: -215.955202 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -630.196130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.196130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.523620 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -212.677 Base-Backbone interact. energy: -0.082 local terms energy: -214.759457 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -62.996 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: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -617.225669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.225669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.364244 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -177.921 Base-Backbone interact. energy: -0.044 local terms energy: -198.994503 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -531.119174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.119174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.190368 (E_RNA) where: Base-Base interactions energy: -349.036 where: short stacking energy: -159.708 Base-Backbone interact. energy: 0.984 local terms energy: -183.138997 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -49.383 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: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -460.618235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.618235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.688016 (E_RNA) where: Base-Base interactions energy: -292.974 where: short stacking energy: -134.014 Base-Backbone interact. energy: -0.538 local terms energy: -167.175946 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -32.867 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: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -437.713106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.713106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.172665 (E_RNA) where: Base-Base interactions energy: -281.615 where: short stacking energy: -149.405 Base-Backbone interact. energy: -0.400 local terms energy: -156.158326 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -385.075028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.075028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.393712 (E_RNA) where: Base-Base interactions energy: -240.446 where: short stacking energy: -105.247 Base-Backbone interact. energy: -0.878 local terms energy: -144.069325 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -385.041671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.041671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.442199 (E_RNA) where: Base-Base interactions energy: -241.191 where: short stacking energy: -107.203 Base-Backbone interact. energy: -0.828 local terms energy: -143.422957 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -22.960 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: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -338.320663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.320663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.932271 (E_RNA) where: Base-Base interactions energy: -218.882 where: short stacking energy: -102.550 Base-Backbone interact. energy: -1.147 local terms energy: -118.903680 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -11.937 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: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -671.350095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.350095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.247589 (E_RNA) where: Base-Base interactions energy: -466.301 where: short stacking energy: -209.077 Base-Backbone interact. energy: -0.478 local terms energy: -205.468692 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -54.891 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: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -675.506000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.506000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.236934 (E_RNA) where: Base-Base interactions energy: -473.450 where: short stacking energy: -209.856 Base-Backbone interact. energy: 0.014 local terms energy: -202.801314 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -627.406088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.406088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.077854 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -202.448 Base-Backbone interact. energy: -0.088 local terms energy: -224.376901 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -604.691830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.691830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.802158 (E_RNA) where: Base-Base interactions energy: -411.929 where: short stacking energy: -177.497 Base-Backbone interact. energy: -0.253 local terms energy: -192.620053 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -516.897613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.897613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.148641 (E_RNA) where: Base-Base interactions energy: -345.072 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.798 local terms energy: -171.278159 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -39.668 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: 201 Temperature: 1.150000 Total energy: -462.607935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.607935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.267708 (E_RNA) where: Base-Base interactions energy: -297.720 where: short stacking energy: -126.523 Base-Backbone interact. energy: -0.607 local terms energy: -164.940643 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -33.929 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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -448.358893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.358893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.701883 (E_RNA) where: Base-Base interactions energy: -298.565 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.023 local terms energy: -150.114681 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -410.334565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.334565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.412185 (E_RNA) where: Base-Base interactions energy: -252.573 where: short stacking energy: -108.256 Base-Backbone interact. energy: -0.579 local terms energy: -157.259712 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -21.908 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -340.191620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.191620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.687186 (E_RNA) where: Base-Base interactions energy: -193.942 where: short stacking energy: -85.010 Base-Backbone interact. energy: -0.427 local terms energy: -146.317782 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -341.899969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.899969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.998168 (E_RNA) where: Base-Base interactions energy: -207.319 where: short stacking energy: -110.143 Base-Backbone interact. energy: 1.799 local terms energy: -136.478660 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -687.226342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.226342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.168069 (E_RNA) where: Base-Base interactions energy: -480.884 where: short stacking energy: -206.368 Base-Backbone interact. energy: -0.612 local terms energy: -206.672350 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -55.724 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -670.951457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.951457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.982354 (E_RNA) where: Base-Base interactions energy: -456.347 where: short stacking energy: -210.045 Base-Backbone interact. energy: -0.477 local terms energy: -214.158380 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -59.801 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -621.411153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.411153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.420271 (E_RNA) where: Base-Base interactions energy: -431.153 where: short stacking energy: -193.606 Base-Backbone interact. energy: -0.332 local terms energy: -189.935391 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -53.898 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: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -615.846476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.846476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.600759 (E_RNA) where: Base-Base interactions energy: -409.013 where: short stacking energy: -205.884 Base-Backbone interact. energy: -0.259 local terms energy: -216.328833 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -65.615 Dist. restrs. and SS energy: 9.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -488.076185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.076185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.523884 (E_RNA) where: Base-Base interactions energy: -320.575 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.581 local terms energy: -167.368060 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -512.586590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.586590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.927196 (E_RNA) where: Base-Base interactions energy: -336.285 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.374 local terms energy: -176.268665 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -42.608 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -443.706097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.706097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.912544 (E_RNA) where: Base-Base interactions energy: -283.147 where: short stacking energy: -126.605 Base-Backbone interact. energy: 2.328 local terms energy: -163.093498 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -27.288 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: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -434.659621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.659621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.247548 (E_RNA) where: Base-Base interactions energy: -270.765 where: short stacking energy: -132.903 Base-Backbone interact. energy: -0.464 local terms energy: -164.018084 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -379.123120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.123120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.749457 (E_RNA) where: Base-Base interactions energy: -220.238 where: short stacking energy: -102.956 Base-Backbone interact. energy: -0.898 local terms energy: -158.613517 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -24.048 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: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -330.995435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.995435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.373010 (E_RNA) where: Base-Base interactions energy: -199.259 where: short stacking energy: -108.537 Base-Backbone interact. energy: -0.155 local terms energy: -131.958391 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -24.537 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: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -683.060126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.060126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.496355 (E_RNA) where: Base-Base interactions energy: -477.192 where: short stacking energy: -213.292 Base-Backbone interact. energy: -0.891 local terms energy: -205.413128 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -58.893 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: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -636.300286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.300286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.317550 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -189.346 Base-Backbone interact. energy: 2.161 local terms energy: -207.440490 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -51.607 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: 203 Temperature: 1.000000 Total energy: -655.669448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.669448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.875516 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -205.956 Base-Backbone interact. energy: -0.245 local terms energy: -208.734075 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -57.066 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -605.236649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.219888 (E_RNA) where: Base-Base interactions energy: -413.395 where: short stacking energy: -208.437 Base-Backbone interact. energy: -0.615 local terms energy: -200.209529 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 8.983 (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: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -515.710642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.710642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.146978 (E_RNA) where: Base-Base interactions energy: -350.008 where: short stacking energy: -147.105 Base-Backbone interact. energy: -0.247 local terms energy: -165.891666 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -491.580023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.580023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.068293 (E_RNA) where: Base-Base interactions energy: -307.290 where: short stacking energy: -138.335 Base-Backbone interact. energy: -0.314 local terms energy: -184.464797 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -439.096770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.096770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.393669 (E_RNA) where: Base-Base interactions energy: -288.355 where: short stacking energy: -130.776 Base-Backbone interact. energy: 0.064 local terms energy: -151.102134 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -445.686755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.686755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.344935 (E_RNA) where: Base-Base interactions energy: -282.442 where: short stacking energy: -129.420 Base-Backbone interact. energy: -0.292 local terms energy: -163.611429 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -32.026 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: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -435.265787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.265787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.398624 (E_RNA) where: Base-Base interactions energy: -265.751 where: short stacking energy: -114.017 Base-Backbone interact. energy: -1.021 local terms energy: -168.627249 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -338.752830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.752830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.827339 (E_RNA) where: Base-Base interactions energy: -211.237 where: short stacking energy: -88.504 Base-Backbone interact. energy: 2.313 local terms energy: -129.903021 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -674.348117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.348117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.689725 (E_RNA) where: Base-Base interactions energy: -460.163 where: short stacking energy: -207.654 Base-Backbone interact. energy: -0.717 local terms energy: -213.809958 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -59.257 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: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -631.529933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.529933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.653844 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -189.321 Base-Backbone interact. energy: 0.908 local terms energy: -193.295642 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -653.892246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.892246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.965000 (E_RNA) where: Base-Base interactions energy: -446.582 where: short stacking energy: -200.673 Base-Backbone interact. energy: -0.540 local terms energy: -206.842985 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -58.746 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: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -620.929644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.929644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.948157 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -211.146 Base-Backbone interact. energy: -0.657 local terms energy: -216.067899 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -70.766 Dist. restrs. and SS energy: 10.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -545.882967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.882967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.184578 (E_RNA) where: Base-Base interactions energy: -355.596 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.334 local terms energy: -190.254921 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -53.671 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -499.218561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.218561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.504825 (E_RNA) where: Base-Base interactions energy: -320.796 where: short stacking energy: -154.725 Base-Backbone interact. energy: 1.069 local terms energy: -179.777881 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -463.783540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.783540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.955964 (E_RNA) where: Base-Base interactions energy: -304.620 where: short stacking energy: -145.454 Base-Backbone interact. energy: -0.440 local terms energy: -158.896111 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -414.294038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.294038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.375192 (E_RNA) where: Base-Base interactions energy: -265.260 where: short stacking energy: -133.937 Base-Backbone interact. energy: -0.154 local terms energy: -148.960749 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -26.147 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: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -384.261749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.261749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.715670 (E_RNA) where: Base-Base interactions energy: -244.779 where: short stacking energy: -116.395 Base-Backbone interact. energy: 0.174 local terms energy: -140.110415 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -333.260290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.260290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.988009 (E_RNA) where: Base-Base interactions energy: -206.879 where: short stacking energy: -108.374 Base-Backbone interact. energy: 0.960 local terms energy: -128.069503 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -29.256 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: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -688.377591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.377591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.622765 (E_RNA) where: Base-Base interactions energy: -472.880 where: short stacking energy: -208.710 Base-Backbone interact. energy: -0.399 local terms energy: -215.343808 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -56.255 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -650.206701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.206701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.378616 (E_RNA) where: Base-Base interactions energy: -452.113 where: short stacking energy: -192.995 Base-Backbone interact. energy: 4.658 local terms energy: -202.923809 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -54.884 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: 205 Temperature: 1.000000 Total energy: -627.833505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.833505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.957503 (E_RNA) where: Base-Base interactions energy: -424.324 where: short stacking energy: -187.226 Base-Backbone interact. energy: -1.012 local terms energy: -202.622127 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -565.220056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.220056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.529140 (E_RNA) where: Base-Base interactions energy: -367.248 where: short stacking energy: -170.787 Base-Backbone interact. energy: 1.183 local terms energy: -199.464997 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -50.971 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: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -585.886561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.886561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.272728 (E_RNA) where: Base-Base interactions energy: -399.225 where: short stacking energy: -198.506 Base-Backbone interact. energy: -0.374 local terms energy: -196.673650 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -62.542 Dist. restrs. and SS energy: 10.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -458.842245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.842245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.379324 (E_RNA) where: Base-Base interactions energy: -294.387 where: short stacking energy: -138.623 Base-Backbone interact. energy: 2.807 local terms energy: -167.798994 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -31.965 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: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -422.463728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.463728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.110429 (E_RNA) where: Base-Base interactions energy: -261.313 where: short stacking energy: -132.010 Base-Backbone interact. energy: -0.426 local terms energy: -161.371631 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -26.735 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: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -411.137770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.137770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.540045 (E_RNA) where: Base-Base interactions energy: -259.097 where: short stacking energy: -109.780 Base-Backbone interact. energy: -0.503 local terms energy: -151.940032 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -372.410786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.410786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.636441 (E_RNA) where: Base-Base interactions energy: -231.365 where: short stacking energy: -105.708 Base-Backbone interact. energy: -0.625 local terms energy: -140.646911 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -19.385 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: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -338.875463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.875463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.016526 (E_RNA) where: Base-Base interactions energy: -222.691 where: short stacking energy: -100.650 Base-Backbone interact. energy: 6.542 local terms energy: -122.867213 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -666.940921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.940921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.196480 (E_RNA) where: Base-Base interactions energy: -464.974 where: short stacking energy: -212.342 Base-Backbone interact. energy: -0.514 local terms energy: -201.708403 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -54.612 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: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -679.400828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.400828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.836625 (E_RNA) where: Base-Base interactions energy: -462.531 where: short stacking energy: -197.906 Base-Backbone interact. energy: -0.790 local terms energy: -216.515761 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -60.821 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: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -635.652719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.652719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.921524 (E_RNA) where: Base-Base interactions energy: -435.106 where: short stacking energy: -191.741 Base-Backbone interact. energy: -2.039 local terms energy: -198.776723 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -523.290068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.290068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.290068 (E_RNA) where: Base-Base interactions energy: -335.591 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.353 local terms energy: -187.345566 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -48.602 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: 206 Temperature: 1.100000 Total energy: -577.231956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.231956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.138767 (E_RNA) where: Base-Base interactions energy: -396.150 where: short stacking energy: -190.798 Base-Backbone interact. energy: -0.016 local terms energy: -190.972630 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -54.810 Dist. restrs. and SS energy: 9.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -487.114308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.114308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.265277 (E_RNA) where: Base-Base interactions energy: -330.608 where: short stacking energy: -145.697 Base-Backbone interact. energy: 0.563 local terms energy: -157.219910 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -30.087 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: 206 Temperature: 1.200000 Total energy: -451.103910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.103910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.626285 (E_RNA) where: Base-Base interactions energy: -293.135 where: short stacking energy: -137.113 Base-Backbone interact. energy: 1.473 local terms energy: -159.965143 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -394.894900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.894900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.046110 (E_RNA) where: Base-Base interactions energy: -252.909 where: short stacking energy: -110.144 Base-Backbone interact. energy: -0.673 local terms energy: -141.463654 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -361.795443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.795443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.009192 (E_RNA) where: Base-Base interactions energy: -222.651 where: short stacking energy: -108.363 Base-Backbone interact. energy: -0.616 local terms energy: -138.742161 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -342.298120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.298120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.858429 (E_RNA) where: Base-Base interactions energy: -230.474 where: short stacking energy: -115.341 Base-Backbone interact. energy: -0.507 local terms energy: -111.877909 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -16.700 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: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -655.993825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.993825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.993825 (E_RNA) where: Base-Base interactions energy: -455.336 where: short stacking energy: -204.382 Base-Backbone interact. energy: -0.367 local terms energy: -200.290910 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -683.859753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.859753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.365227 (E_RNA) where: Base-Base interactions energy: -476.808 where: short stacking energy: -226.289 Base-Backbone interact. energy: -0.950 local terms energy: -206.607503 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -63.045 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: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -644.646993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.646993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.720902 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -194.376 Base-Backbone interact. energy: 1.102 local terms energy: -198.958982 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -52.645 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: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -593.605298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.605298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.983905 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -176.693 Base-Backbone interact. energy: -0.147 local terms energy: -208.674273 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -514.155408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.155408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.400777 (E_RNA) where: Base-Base interactions energy: -335.375 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.181 local terms energy: -178.844834 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -465.996173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.996173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.087212 (E_RNA) where: Base-Base interactions energy: -322.992 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.113 local terms energy: -142.982050 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -26.305 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: 207 Temperature: 1.200000 Total energy: -441.106663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.106663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.209307 (E_RNA) where: Base-Base interactions energy: -273.791 where: short stacking energy: -133.464 Base-Backbone interact. energy: -0.421 local terms energy: -166.997285 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -33.386 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: 207 Temperature: 1.250000 Total energy: -438.612280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.612280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.745875 (E_RNA) where: Base-Base interactions energy: -282.292 where: short stacking energy: -146.414 Base-Backbone interact. energy: 1.460 local terms energy: -157.914030 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -384.141894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.141894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.453485 (E_RNA) where: Base-Base interactions energy: -239.301 where: short stacking energy: -106.810 Base-Backbone interact. energy: -0.750 local terms energy: -144.402653 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -20.552 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: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -344.150779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.150779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.271997 (E_RNA) where: Base-Base interactions energy: -219.214 where: short stacking energy: -107.089 Base-Backbone interact. energy: 0.984 local terms energy: -126.041517 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -18.639 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: 208 Temperature: 0.900000 Total energy: -683.755220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.755220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.814351 (E_RNA) where: Base-Base interactions energy: -459.631 where: short stacking energy: -204.210 Base-Backbone interact. energy: -0.081 local terms energy: -224.102644 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -57.855 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -645.511446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.511446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.928410 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -192.992 Base-Backbone interact. energy: -0.687 local terms energy: -200.305034 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -52.109 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -646.445452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.445452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.145269 (E_RNA) where: Base-Base interactions energy: -448.818 where: short stacking energy: -196.057 Base-Backbone interact. energy: -0.686 local terms energy: -197.640410 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -581.509703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.509703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.887193 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -192.135 Base-Backbone interact. energy: -0.285 local terms energy: -192.221338 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -477.841854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.841854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.934747 (E_RNA) where: Base-Base interactions energy: -308.668 where: short stacking energy: -134.090 Base-Backbone interact. energy: -0.481 local terms energy: -168.785710 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -490.747634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.747634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.343071 (E_RNA) where: Base-Base interactions energy: -307.076 where: short stacking energy: -143.281 Base-Backbone interact. energy: -0.244 local terms energy: -184.022696 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -42.938 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: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -455.613529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.613529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.874575 (E_RNA) where: Base-Base interactions energy: -297.677 where: short stacking energy: -131.180 Base-Backbone interact. energy: -0.306 local terms energy: -157.891772 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -35.988 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: 208 Temperature: 1.250000 Total energy: -439.102901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.102901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.452050 (E_RNA) where: Base-Base interactions energy: -292.442 where: short stacking energy: -128.769 Base-Backbone interact. energy: -1.254 local terms energy: -145.755464 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -28.475 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: 208 Temperature: 1.300000 Total energy: -360.828532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.828532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.862132 (E_RNA) where: Base-Base interactions energy: -225.900 where: short stacking energy: -111.753 Base-Backbone interact. energy: -0.058 local terms energy: -134.904330 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -17.533 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: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -378.363382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.363382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.756019 (E_RNA) where: Base-Base interactions energy: -256.669 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.398 local terms energy: -121.688621 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -28.657 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: 209 Temperature: 0.900000 Total energy: -684.925328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.925328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.981702 (E_RNA) where: Base-Base interactions energy: -475.462 where: short stacking energy: -217.035 Base-Backbone interact. energy: -0.111 local terms energy: -209.408433 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -63.421 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -656.310161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.310161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.426662 (E_RNA) where: Base-Base interactions energy: -452.819 where: short stacking energy: -208.525 Base-Backbone interact. energy: 1.034 local terms energy: -204.641190 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -629.682906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.682906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.804489 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -179.218 Base-Backbone interact. energy: -0.107 local terms energy: -193.813463 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -583.194567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.194567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.008471 (E_RNA) where: Base-Base interactions energy: -385.676 where: short stacking energy: -198.436 Base-Backbone interact. energy: -0.136 local terms energy: -208.195924 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: 10.814 (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: 209 Temperature: 1.100000 Total energy: -498.563939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.563939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.839949 (E_RNA) where: Base-Base interactions energy: -327.775 where: short stacking energy: -148.869 Base-Backbone interact. energy: -0.735 local terms energy: -170.329511 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -540.026475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.026475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.630539 (E_RNA) where: Base-Base interactions energy: -356.335 where: short stacking energy: -175.884 Base-Backbone interact. energy: -0.058 local terms energy: -184.237222 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -455.370563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.370563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.457475 (E_RNA) where: Base-Base interactions energy: -293.902 where: short stacking energy: -135.419 Base-Backbone interact. energy: -1.341 local terms energy: -160.214718 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -422.117970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.117970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.909597 (E_RNA) where: Base-Base interactions energy: -281.224 where: short stacking energy: -137.022 Base-Backbone interact. energy: 1.308 local terms energy: -142.993699 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -340.168371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.168371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.325004 (E_RNA) where: Base-Base interactions energy: -192.218 where: short stacking energy: -89.732 Base-Backbone interact. energy: -0.115 local terms energy: -147.992294 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -371.497339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.497339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.857592 (E_RNA) where: Base-Base interactions energy: -245.257 where: short stacking energy: -105.362 Base-Backbone interact. energy: 6.157 local terms energy: -132.757190 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -23.495 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: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -683.344745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.344745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.894814 (E_RNA) where: Base-Base interactions energy: -465.819 where: short stacking energy: -214.726 Base-Backbone interact. energy: -0.263 local terms energy: -217.812610 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -58.347 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -643.010892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.010892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.102574 (E_RNA) where: Base-Base interactions energy: -444.279 where: short stacking energy: -200.255 Base-Backbone interact. energy: 0.167 local terms energy: -198.990717 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -53.359 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: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -606.672187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.672187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.751622 (E_RNA) where: Base-Base interactions energy: -411.147 where: short stacking energy: -201.969 Base-Backbone interact. energy: 0.178 local terms energy: -204.783290 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -59.337 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -625.279377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.279377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.782054 (E_RNA) where: Base-Base interactions energy: -433.093 where: short stacking energy: -183.624 Base-Backbone interact. energy: -0.677 local terms energy: -192.012527 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.678 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: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -554.318105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.318105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.650526 (E_RNA) where: Base-Base interactions energy: -362.816 where: short stacking energy: -172.080 Base-Backbone interact. energy: -0.170 local terms energy: -191.663636 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -468.601729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.601729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.613171 (E_RNA) where: Base-Base interactions energy: -302.233 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.586 local terms energy: -165.794608 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -31.320 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -442.576574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.576574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.784820 (E_RNA) where: Base-Base interactions energy: -274.091 where: short stacking energy: -126.088 Base-Backbone interact. energy: -0.804 local terms energy: -167.889217 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -393.297326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.297326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.051992 (E_RNA) where: Base-Base interactions energy: -252.124 where: short stacking energy: -130.601 Base-Backbone interact. energy: -0.705 local terms energy: -141.222977 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -368.114295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.114295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.329927 (E_RNA) where: Base-Base interactions energy: -221.919 where: short stacking energy: -106.463 Base-Backbone interact. energy: -0.333 local terms energy: -146.077534 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -24.572 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: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -348.707509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.707509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.983199 (E_RNA) where: Base-Base interactions energy: -193.730 where: short stacking energy: -104.438 Base-Backbone interact. energy: -1.505 local terms energy: -153.748525 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -676.470677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.470677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.029879 (E_RNA) where: Base-Base interactions energy: -463.533 where: short stacking energy: -206.174 Base-Backbone interact. energy: -0.573 local terms energy: -212.924189 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -633.303778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.303778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.740560 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -201.433 Base-Backbone interact. energy: -0.026 local terms energy: -224.091527 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -62.986 Dist. restrs. and SS energy: 10.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -637.749782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.749782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.816445 (E_RNA) where: Base-Base interactions energy: -449.927 where: short stacking energy: -192.522 Base-Backbone interact. energy: -1.255 local terms energy: -186.634615 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -49.380 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: 211 Temperature: 1.050000 Total energy: -587.270118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.487722 (E_RNA) where: Base-Base interactions energy: -397.952 where: short stacking energy: -173.359 Base-Backbone interact. energy: -0.339 local terms energy: -189.195725 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -544.682799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.682799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.025863 (E_RNA) where: Base-Base interactions energy: -360.196 where: short stacking energy: -187.287 Base-Backbone interact. energy: -0.049 local terms energy: -184.781059 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -55.567 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: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -482.402611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.402611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.407802 (E_RNA) where: Base-Base interactions energy: -325.506 where: short stacking energy: -138.824 Base-Backbone interact. energy: 2.799 local terms energy: -159.700853 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -454.834130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.834130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.976978 (E_RNA) where: Base-Base interactions energy: -303.168 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.437 local terms energy: -152.371952 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -410.925058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.925058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.966879 (E_RNA) where: Base-Base interactions energy: -249.715 where: short stacking energy: -122.842 Base-Backbone interact. energy: -0.416 local terms energy: -160.836114 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -25.418 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -364.232493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.232493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.621620 (E_RNA) where: Base-Base interactions energy: -229.806 where: short stacking energy: -91.570 Base-Backbone interact. energy: -0.196 local terms energy: -134.619859 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -337.169651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.169651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.259064 (E_RNA) where: Base-Base interactions energy: -188.525 where: short stacking energy: -79.887 Base-Backbone interact. energy: -0.215 local terms energy: -148.519706 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -680.463895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.463895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.992567 (E_RNA) where: Base-Base interactions energy: -463.353 where: short stacking energy: -217.012 Base-Backbone interact. energy: -1.403 local terms energy: -216.236300 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -627.613979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.613979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.254218 (E_RNA) where: Base-Base interactions energy: -432.433 where: short stacking energy: -211.484 Base-Backbone interact. energy: 1.519 local terms energy: -206.339882 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -61.079 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: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -645.487266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.487266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.675490 (E_RNA) where: Base-Base interactions energy: -443.388 where: short stacking energy: -201.868 Base-Backbone interact. energy: -0.361 local terms energy: -201.926378 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -574.234008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.234008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340084 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.181 local terms energy: -172.667122 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -536.783721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.783721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.205504 (E_RNA) where: Base-Base interactions energy: -340.257 where: short stacking energy: -175.263 Base-Backbone interact. energy: -0.212 local terms energy: -196.736936 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -524.819130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.819130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.819130 (E_RNA) where: Base-Base interactions energy: -364.968 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.741 local terms energy: -159.110164 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -41.027 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: 212 Temperature: 1.200000 Total energy: -420.430311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.430311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.527588 (E_RNA) where: Base-Base interactions energy: -263.353 where: short stacking energy: -125.859 Base-Backbone interact. energy: -0.956 local terms energy: -156.219069 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -28.854 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: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -404.290605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.290605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.383979 (E_RNA) where: Base-Base interactions energy: -257.520 where: short stacking energy: -126.035 Base-Backbone interact. energy: 0.396 local terms energy: -147.259794 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -357.004051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.004051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.201037 (E_RNA) where: Base-Base interactions energy: -222.208 where: short stacking energy: -105.008 Base-Backbone interact. energy: -1.190 local terms energy: -133.802873 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -21.346 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: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -333.158012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.158012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.281332 (E_RNA) where: Base-Base interactions energy: -210.396 where: short stacking energy: -84.499 Base-Backbone interact. energy: -0.712 local terms energy: -122.173065 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -8.952 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: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -667.971789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.971789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.032353 (E_RNA) where: Base-Base interactions energy: -451.197 where: short stacking energy: -209.879 Base-Backbone interact. energy: -1.597 local terms energy: -215.238999 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -60.775 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: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -664.967857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.967857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.163325 (E_RNA) where: Base-Base interactions energy: -460.072 where: short stacking energy: -202.561 Base-Backbone interact. energy: -0.579 local terms energy: -204.512911 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -609.934465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.934465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.831891 (E_RNA) where: Base-Base interactions energy: -412.875 where: short stacking energy: -198.134 Base-Backbone interact. energy: 0.292 local terms energy: -208.249417 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -62.915 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: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -581.700346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.700346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.701199 (E_RNA) where: Base-Base interactions energy: -398.432 where: short stacking energy: -165.425 Base-Backbone interact. energy: -1.073 local terms energy: -182.196907 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -547.363373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.363373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.762044 (E_RNA) where: Base-Base interactions energy: -355.139 where: short stacking energy: -173.764 Base-Backbone interact. energy: -0.665 local terms energy: -191.958320 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -55.291 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: 213 Temperature: 1.150000 Total energy: -531.335449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.335449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.420905 (E_RNA) where: Base-Base interactions energy: -350.517 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.550 local terms energy: -180.354204 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -41.233 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: 213 Temperature: 1.200000 Total energy: -440.216739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.216739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.225969 (E_RNA) where: Base-Base interactions energy: -273.172 where: short stacking energy: -126.386 Base-Backbone interact. energy: -0.453 local terms energy: -166.601189 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -33.777 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: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -404.541657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.541657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.675062 (E_RNA) where: Base-Base interactions energy: -249.809 where: short stacking energy: -131.933 Base-Backbone interact. energy: -0.218 local terms energy: -154.648377 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -30.918 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: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -365.196260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.196260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.274329 (E_RNA) where: Base-Base interactions energy: -232.734 where: short stacking energy: -106.633 Base-Backbone interact. energy: 0.795 local terms energy: -133.335349 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -15.421 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: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -326.386691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.386691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.903793 (E_RNA) where: Base-Base interactions energy: -212.068 where: short stacking energy: -105.413 Base-Backbone interact. energy: -0.506 local terms energy: -114.329869 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -19.310 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: 214 Temperature: 0.900000 Total energy: -684.356777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.356777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.939647 (E_RNA) where: Base-Base interactions energy: -484.250 where: short stacking energy: -215.998 Base-Backbone interact. energy: 2.524 local terms energy: -203.213985 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -59.765 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: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -674.268537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.268537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.678819 (E_RNA) where: Base-Base interactions energy: -472.135 where: short stacking energy: -205.961 Base-Backbone interact. energy: -0.587 local terms energy: -201.956821 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -54.366 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: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -614.147162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.147162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.307630 (E_RNA) where: Base-Base interactions energy: -412.460 where: short stacking energy: -204.318 Base-Backbone interact. energy: -0.310 local terms energy: -211.537793 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: 10.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -585.777516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.777516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333631 (E_RNA) where: Base-Base interactions energy: -410.105 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.116 local terms energy: -176.111719 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -514.460548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.460548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.873666 (E_RNA) where: Base-Base interactions energy: -322.884 where: short stacking energy: -159.264 Base-Backbone interact. energy: 0.277 local terms energy: -192.266497 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -505.174678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.174678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.206241 (E_RNA) where: Base-Base interactions energy: -341.168 where: short stacking energy: -136.472 Base-Backbone interact. energy: -0.531 local terms energy: -163.507720 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -405.824747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.824747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.858190 (E_RNA) where: Base-Base interactions energy: -253.607 where: short stacking energy: -124.661 Base-Backbone interact. energy: -0.910 local terms energy: -151.340750 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -24.224 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: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -430.681544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.681544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.930050 (E_RNA) where: Base-Base interactions energy: -285.139 where: short stacking energy: -130.207 Base-Backbone interact. energy: 2.884 local terms energy: -148.674926 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -337.116526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.116526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.121517 (E_RNA) where: Base-Base interactions energy: -203.535 where: short stacking energy: -90.684 Base-Backbone interact. energy: -0.495 local terms energy: -133.091611 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -13.412 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -346.303852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.303852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.402345 (E_RNA) where: Base-Base interactions energy: -198.975 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.390 local terms energy: -147.037074 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -683.005781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.005781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.417377 (E_RNA) where: Base-Base interactions energy: -469.084 where: short stacking energy: -205.610 Base-Backbone interact. energy: -0.423 local terms energy: -213.910385 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -59.562 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: 215 Temperature: 0.950000 Total energy: -653.671658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.671658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.610615 (E_RNA) where: Base-Base interactions energy: -449.798 where: short stacking energy: -195.556 Base-Backbone interact. energy: -1.213 local terms energy: -203.598660 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -603.975212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.975212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.766434 (E_RNA) where: Base-Base interactions energy: -406.668 where: short stacking energy: -198.667 Base-Backbone interact. energy: -0.630 local terms energy: -206.467964 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -61.294 Dist. restrs. and SS energy: 9.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -601.616756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.616756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.781890 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -182.680 Base-Backbone interact. energy: 0.230 local terms energy: -189.985417 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -558.742210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.742210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.761986 (E_RNA) where: Base-Base interactions energy: -375.284 where: short stacking energy: -177.349 Base-Backbone interact. energy: -0.140 local terms energy: -183.337639 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -530.082771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.082771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.128135 (E_RNA) where: Base-Base interactions energy: -362.176 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.157 local terms energy: -167.795737 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -416.104524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.104524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.217111 (E_RNA) where: Base-Base interactions energy: -250.678 where: short stacking energy: -109.516 Base-Backbone interact. energy: -1.122 local terms energy: -165.417578 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -455.075400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.075400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.548858 (E_RNA) where: Base-Base interactions energy: -294.777 where: short stacking energy: -141.408 Base-Backbone interact. energy: -1.114 local terms energy: -159.657782 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -341.288389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.288389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.387109 (E_RNA) where: Base-Base interactions energy: -224.213 where: short stacking energy: -97.435 Base-Backbone interact. energy: 0.461 local terms energy: -117.635640 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -331.482282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.482282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.630790 (E_RNA) where: Base-Base interactions energy: -198.968 where: short stacking energy: -88.032 Base-Backbone interact. energy: -0.850 local terms energy: -131.812928 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -9.637 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: 216 Temperature: 0.900000 Total energy: -692.830091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.830091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.049393 (E_RNA) where: Base-Base interactions energy: -476.156 where: short stacking energy: -219.406 Base-Backbone interact. energy: -0.637 local terms energy: -216.255504 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -60.323 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: 216 Temperature: 0.950000 Total energy: -656.343634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.343634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.587253 (E_RNA) where: Base-Base interactions energy: -452.584 where: short stacking energy: -209.797 Base-Backbone interact. energy: 5.526 local terms energy: -209.530110 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -628.268664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.268664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.322248 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -206.790 Base-Backbone interact. energy: -0.009 local terms energy: -224.018230 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -60.560 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: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -598.451104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.451104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491713 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.381 local terms energy: -185.367484 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -43.827 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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -557.091349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.091349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.234914 (E_RNA) where: Base-Base interactions energy: -374.395 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.847 local terms energy: -181.993097 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -518.167176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.167176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.356524 (E_RNA) where: Base-Base interactions energy: -340.885 where: short stacking energy: -156.519 Base-Backbone interact. energy: 0.149 local terms energy: -177.620186 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -42.326 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: 216 Temperature: 1.200000 Total energy: -432.256032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.256032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.630283 (E_RNA) where: Base-Base interactions energy: -269.672 where: short stacking energy: -130.925 Base-Backbone interact. energy: -0.333 local terms energy: -162.625771 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -28.433 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: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -421.446362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.446362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.495813 (E_RNA) where: Base-Base interactions energy: -259.604 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.357 local terms energy: -161.534687 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -30.075 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -370.013288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.013288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.195103 (E_RNA) where: Base-Base interactions energy: -235.219 where: short stacking energy: -106.063 Base-Backbone interact. energy: -0.878 local terms energy: -134.097675 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -344.695840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.695840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.308331 (E_RNA) where: Base-Base interactions energy: -197.254 where: short stacking energy: -97.144 Base-Backbone interact. energy: -0.843 local terms energy: -147.211711 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -9.442 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: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -676.194375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.194375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.601118 (E_RNA) where: Base-Base interactions energy: -464.479 where: short stacking energy: -206.603 Base-Backbone interact. energy: 0.444 local terms energy: -212.566646 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -54.688 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: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -660.698497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.698497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.868557 (E_RNA) where: Base-Base interactions energy: -455.524 where: short stacking energy: -212.844 Base-Backbone interact. energy: -0.536 local terms energy: -204.809321 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -60.154 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: 217 Temperature: 1.000000 Total energy: -603.843145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.843145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.617075 (E_RNA) where: Base-Base interactions energy: -405.898 where: short stacking energy: -197.690 Base-Backbone interact. energy: 0.565 local terms energy: -208.283968 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -56.860 Dist. restrs. and SS energy: 9.774 (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: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -591.303439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.303439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.506364 (E_RNA) where: Base-Base interactions energy: -407.240 where: short stacking energy: -185.446 Base-Backbone interact. energy: -0.287 local terms energy: -183.980240 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -587.841957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.841957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.326180 (E_RNA) where: Base-Base interactions energy: -403.051 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.263 local terms energy: -185.012932 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -513.485996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.485996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.244865 (E_RNA) where: Base-Base interactions energy: -340.729 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.245 local terms energy: -173.270602 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -458.058995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.058995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.294501 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.318 local terms energy: -166.806113 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -438.624091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.624091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.713918 (E_RNA) where: Base-Base interactions energy: -270.879 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.163 local terms energy: -168.671305 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -363.721498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.721498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.760211 (E_RNA) where: Base-Base interactions energy: -239.210 where: short stacking energy: -100.126 Base-Backbone interact. energy: 2.297 local terms energy: -126.847474 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -17.452 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -341.707053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.707053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.773696 (E_RNA) where: Base-Base interactions energy: -221.416 where: short stacking energy: -111.803 Base-Backbone interact. energy: -1.714 local terms energy: -118.643349 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -12.345 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: 218 Temperature: 0.900000 Total energy: -680.060415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.060415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.276744 (E_RNA) where: Base-Base interactions energy: -464.546 where: short stacking energy: -213.178 Base-Backbone interact. energy: -0.535 local terms energy: -215.195612 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -659.345836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.345836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.522348 (E_RNA) where: Base-Base interactions energy: -452.730 where: short stacking energy: -201.110 Base-Backbone interact. energy: 0.679 local terms energy: -207.470583 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -56.621 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -603.376092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.376092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.043606 (E_RNA) where: Base-Base interactions energy: -405.323 where: short stacking energy: -198.506 Base-Backbone interact. energy: -1.482 local terms energy: -207.239250 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 10.668 (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: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -575.263299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.263299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975146 (E_RNA) where: Base-Base interactions energy: -391.341 where: short stacking energy: -166.502 Base-Backbone interact. energy: 1.191 local terms energy: -185.824539 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -537.511102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.511102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.561178 (E_RNA) where: Base-Base interactions energy: -362.834 where: short stacking energy: -168.734 Base-Backbone interact. energy: 0.927 local terms energy: -175.653783 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -563.390744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.472436 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -181.297 Base-Backbone interact. energy: 2.506 local terms energy: -159.266179 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -47.022 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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -431.031167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.031167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.112976 (E_RNA) where: Base-Base interactions energy: -282.985 where: short stacking energy: -140.568 Base-Backbone interact. energy: -0.990 local terms energy: -147.138454 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -441.620671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.620671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.834120 (E_RNA) where: Base-Base interactions energy: -272.838 where: short stacking energy: -135.099 Base-Backbone interact. energy: -0.366 local terms energy: -168.629578 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -32.186 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: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -363.077607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.077607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.273373 (E_RNA) where: Base-Base interactions energy: -229.448 where: short stacking energy: -116.159 Base-Backbone interact. energy: -0.258 local terms energy: -133.566883 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -354.949850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.949850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.107408 (E_RNA) where: Base-Base interactions energy: -216.879 where: short stacking energy: -105.891 Base-Backbone interact. energy: 2.374 local terms energy: -140.602741 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -24.330 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: 219 Temperature: 0.900000 Total energy: -678.582854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.582854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.640721 (E_RNA) where: Base-Base interactions energy: -464.488 where: short stacking energy: -204.453 Base-Backbone interact. energy: -0.712 local terms energy: -213.441083 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -57.491 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: 219 Temperature: 0.950000 Total energy: -673.492724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.492724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.505272 (E_RNA) where: Base-Base interactions energy: -465.802 where: short stacking energy: -207.807 Base-Backbone interact. energy: -0.323 local terms energy: -207.380692 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -55.723 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: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -608.731043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.731043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.891798 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -193.669 Base-Backbone interact. energy: -1.023 local terms energy: -200.665238 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -58.453 Dist. restrs. and SS energy: 10.161 (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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -568.816435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.816435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.006007 (E_RNA) where: Base-Base interactions energy: -390.405 where: short stacking energy: -170.568 Base-Backbone interact. energy: 4.977 local terms energy: -183.578111 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -529.816892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.816892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.419795 (E_RNA) where: Base-Base interactions energy: -351.504 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.204 local terms energy: -178.712381 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -543.126335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.126335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.174976 (E_RNA) where: Base-Base interactions energy: -356.693 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.742 local terms energy: -185.740644 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -433.058917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.058917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.390791 (E_RNA) where: Base-Base interactions energy: -282.146 where: short stacking energy: -132.754 Base-Backbone interact. energy: -1.286 local terms energy: -149.959368 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -32.830 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -403.791743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.791743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.097988 (E_RNA) where: Base-Base interactions energy: -251.478 where: short stacking energy: -117.456 Base-Backbone interact. energy: 1.990 local terms energy: -154.609562 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -27.791 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: 219 Temperature: 1.300000 Total energy: -409.062434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.062434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.740447 (E_RNA) where: Base-Base interactions energy: -265.187 where: short stacking energy: -115.660 Base-Backbone interact. energy: -0.369 local terms energy: -144.184741 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -346.116974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.116974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.066852 (E_RNA) where: Base-Base interactions energy: -218.061 where: short stacking energy: -84.821 Base-Backbone interact. energy: -0.330 local terms energy: -128.675271 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -682.397439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.397439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.669837 (E_RNA) where: Base-Base interactions energy: -483.470 where: short stacking energy: -212.736 Base-Backbone interact. energy: 5.814 local terms energy: -205.014192 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -57.021 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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -667.097284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.097284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.132527 (E_RNA) where: Base-Base interactions energy: -461.275 where: short stacking energy: -203.666 Base-Backbone interact. energy: -0.478 local terms energy: -205.379620 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -55.384 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -608.368183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.368183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.698422 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -184.465 Base-Backbone interact. energy: -0.415 local terms energy: -202.092380 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -57.073 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -581.222751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.222751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.457140 (E_RNA) where: Base-Base interactions energy: -376.880 where: short stacking energy: -193.996 Base-Backbone interact. energy: -0.257 local terms energy: -214.319959 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -60.821 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: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -564.263101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.415186 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -166.204 Base-Backbone interact. energy: 0.225 local terms energy: -169.639622 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -532.078332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.078332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.693381 (E_RNA) where: Base-Base interactions energy: -343.221 where: short stacking energy: -165.625 Base-Backbone interact. energy: -1.263 local terms energy: -188.209262 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -456.314219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.314219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.544310 (E_RNA) where: Base-Base interactions energy: -283.499 where: short stacking energy: -138.366 Base-Backbone interact. energy: -1.767 local terms energy: -171.277572 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -32.908 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: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -447.317061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.317061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.023657 (E_RNA) where: Base-Base interactions energy: -288.098 where: short stacking energy: -139.417 Base-Backbone interact. energy: -1.988 local terms energy: -157.937453 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -31.747 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: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -450.358881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.358881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.778129 (E_RNA) where: Base-Base interactions energy: -291.399 where: short stacking energy: -140.011 Base-Backbone interact. energy: 0.261 local terms energy: -159.639991 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -32.204 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: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -346.779090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.779090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.031641 (E_RNA) where: Base-Base interactions energy: -217.020 where: short stacking energy: -100.899 Base-Backbone interact. energy: 5.483 local terms energy: -135.494144 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -17.957 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: 221 Temperature: 0.900000 Total energy: -679.143189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.143189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.981163 (E_RNA) where: Base-Base interactions energy: -461.902 where: short stacking energy: -214.168 Base-Backbone interact. energy: -1.276 local terms energy: -216.802963 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -669.057377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.057377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.316433 (E_RNA) where: Base-Base interactions energy: -451.957 where: short stacking energy: -206.407 Base-Backbone interact. energy: -0.280 local terms energy: -217.079369 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -57.816 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -614.864792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.864792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.066692 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -183.815 Base-Backbone interact. energy: -1.039 local terms energy: -194.602008 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -48.848 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: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -585.041416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.041416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.093753 (E_RNA) where: Base-Base interactions energy: -412.862 where: short stacking energy: -180.581 Base-Backbone interact. energy: -0.089 local terms energy: -172.142043 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -50.118 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: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -579.286356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.286356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.623232 (E_RNA) where: Base-Base interactions energy: -388.022 where: short stacking energy: -187.033 Base-Backbone interact. energy: -0.545 local terms energy: -200.055828 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -59.467 Dist. restrs. and SS energy: 9.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -542.744298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.744298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.808760 (E_RNA) where: Base-Base interactions energy: -354.248 where: short stacking energy: -179.788 Base-Backbone interact. energy: -0.319 local terms energy: -188.241621 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -56.612 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -440.858062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.858062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.166174 (E_RNA) where: Base-Base interactions energy: -302.016 where: short stacking energy: -134.143 Base-Backbone interact. energy: 2.333 local terms energy: -141.483364 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -24.570 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -428.700280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.700280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.555313 (E_RNA) where: Base-Base interactions energy: -261.814 where: short stacking energy: -122.178 Base-Backbone interact. energy: -0.855 local terms energy: -166.885816 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -430.809371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.809371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.981120 (E_RNA) where: Base-Base interactions energy: -280.401 where: short stacking energy: -139.264 Base-Backbone interact. energy: -0.287 local terms energy: -150.292480 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -32.343 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: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -343.648863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.648863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.201917 (E_RNA) where: Base-Base interactions energy: -207.922 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.296 local terms energy: -135.984020 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -676.200292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.200292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.460008 (E_RNA) where: Base-Base interactions energy: -475.359 where: short stacking energy: -220.420 Base-Backbone interact. energy: -0.473 local terms energy: -200.627455 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -60.136 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -671.709920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.709920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.948835 (E_RNA) where: Base-Base interactions energy: -456.542 where: short stacking energy: -211.229 Base-Backbone interact. energy: -0.313 local terms energy: -215.093347 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -63.380 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -618.536223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.536223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.843582 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -177.924 Base-Backbone interact. energy: -1.698 local terms energy: -189.275902 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -46.667 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: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -595.913546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.913546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.063965 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -186.171 Base-Backbone interact. energy: 2.354 local terms energy: -191.106417 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -552.743242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.743242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.035567 (E_RNA) where: Base-Base interactions energy: -361.309 where: short stacking energy: -186.624 Base-Backbone interact. energy: 1.075 local terms energy: -192.801217 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -52.675 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: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -574.187016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.187016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.516517 (E_RNA) where: Base-Base interactions energy: -384.989 where: short stacking energy: -190.110 Base-Backbone interact. energy: -0.899 local terms energy: -196.629138 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -59.690 Dist. restrs. and SS energy: 8.330 (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: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -448.126115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.126115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.420890 (E_RNA) where: Base-Base interactions energy: -302.550 where: short stacking energy: -126.108 Base-Backbone interact. energy: -0.834 local terms energy: -145.036479 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -423.940975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.940975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.139644 (E_RNA) where: Base-Base interactions energy: -276.855 where: short stacking energy: -135.741 Base-Backbone interact. energy: 5.538 local terms energy: -152.822435 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -31.433 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: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -399.496004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.496004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.497245 (E_RNA) where: Base-Base interactions energy: -250.851 where: short stacking energy: -116.920 Base-Backbone interact. energy: 0.168 local terms energy: -148.814390 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -320.605123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.605123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.827581 (E_RNA) where: Base-Base interactions energy: -202.689 where: short stacking energy: -85.189 Base-Backbone interact. energy: -0.389 local terms energy: -117.749151 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -673.281494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.281494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.828201 (E_RNA) where: Base-Base interactions energy: -455.961 where: short stacking energy: -199.233 Base-Backbone interact. energy: -0.794 local terms energy: -217.074183 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -658.990999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.990999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.710762 (E_RNA) where: Base-Base interactions energy: -445.510 where: short stacking energy: -201.317 Base-Backbone interact. energy: -0.112 local terms energy: -214.088753 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -54.428 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: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -604.963231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.963231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.679093 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -181.525 Base-Backbone interact. energy: -0.965 local terms energy: -175.230565 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -609.363591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.363591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.384005 (E_RNA) where: Base-Base interactions energy: -421.302 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.715 local terms energy: -187.367075 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -569.827769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.827769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.393094 (E_RNA) where: Base-Base interactions energy: -376.631 where: short stacking energy: -174.278 Base-Backbone interact. energy: 2.499 local terms energy: -196.261074 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -524.720645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.720645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.477441 (E_RNA) where: Base-Base interactions energy: -341.214 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.048 local terms energy: -192.215616 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -440.932883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.932883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.495038 (E_RNA) where: Base-Base interactions energy: -305.445 where: short stacking energy: -120.419 Base-Backbone interact. energy: -0.858 local terms energy: -135.191366 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -442.793865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.793865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.887637 (E_RNA) where: Base-Base interactions energy: -287.506 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.268 local terms energy: -155.113710 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -33.732 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: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -395.283363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.283363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.311932 (E_RNA) where: Base-Base interactions energy: -267.853 where: short stacking energy: -113.082 Base-Backbone interact. energy: -1.415 local terms energy: -126.043769 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -24.368 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: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -321.869154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.869154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.869413 (E_RNA) where: Base-Base interactions energy: -196.502 where: short stacking energy: -87.027 Base-Backbone interact. energy: 1.431 local terms energy: -126.797780 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -11.282 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: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -687.928100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.928100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.476214 (E_RNA) where: Base-Base interactions energy: -467.565 where: short stacking energy: -215.452 Base-Backbone interact. energy: 0.676 local terms energy: -221.587147 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -59.364 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -672.553397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.553397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.293797 (E_RNA) where: Base-Base interactions energy: -464.084 where: short stacking energy: -210.516 Base-Backbone interact. energy: -0.844 local terms energy: -208.365470 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -58.249 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -629.817080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.817080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.022091 (E_RNA) where: Base-Base interactions energy: -436.755 where: short stacking energy: -185.090 Base-Backbone interact. energy: -0.376 local terms energy: -192.891691 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -41.576 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -595.806060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.921819 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -178.051 Base-Backbone interact. energy: -1.677 local terms energy: -185.628997 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -45.673 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: 224 Temperature: 1.100000 Total energy: -569.379871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.379871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.311664 (E_RNA) where: Base-Base interactions energy: -383.520 where: short stacking energy: -184.617 Base-Backbone interact. energy: -0.065 local terms energy: -195.726979 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: 9.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -549.145151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.145151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.199726 (E_RNA) where: Base-Base interactions energy: -364.222 where: short stacking energy: -181.717 Base-Backbone interact. energy: 0.114 local terms energy: -185.091581 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -56.878 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -439.490989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.490989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.954686 (E_RNA) where: Base-Base interactions energy: -272.088 where: short stacking energy: -121.776 Base-Backbone interact. energy: -1.748 local terms energy: -166.119068 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -399.862723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.862723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.874685 (E_RNA) where: Base-Base interactions energy: -262.063 where: short stacking energy: -119.337 Base-Backbone interact. energy: -1.468 local terms energy: -136.344019 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -29.685 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: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -437.685110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.685110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.984587 (E_RNA) where: Base-Base interactions energy: -289.514 where: short stacking energy: -131.924 Base-Backbone interact. energy: -0.209 local terms energy: -148.261532 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -33.198 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: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -335.820082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.820082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.229837 (E_RNA) where: Base-Base interactions energy: -188.510 where: short stacking energy: -89.382 Base-Backbone interact. energy: -0.630 local terms energy: -147.089046 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -19.224 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: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -678.912522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.912522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.037423 (E_RNA) where: Base-Base interactions energy: -463.301 where: short stacking energy: -215.927 Base-Backbone interact. energy: -0.306 local terms energy: -215.430407 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -59.397 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -662.717070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.717070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.751268 (E_RNA) where: Base-Base interactions energy: -466.644 where: short stacking energy: -209.078 Base-Backbone interact. energy: -0.470 local terms energy: -195.637399 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -60.042 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -626.956894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.956894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.079023 (E_RNA) where: Base-Base interactions energy: -428.221 where: short stacking energy: -186.920 Base-Backbone interact. energy: -0.271 local terms energy: -198.587701 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -598.023309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.317125 (E_RNA) where: Base-Base interactions energy: -409.559 where: short stacking energy: -186.551 Base-Backbone interact. energy: -0.138 local terms energy: -197.620210 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -56.846 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -564.182300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.182300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948712 (E_RNA) where: Base-Base interactions energy: -388.785 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.323 local terms energy: -175.840537 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -510.737126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.737126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.762700 (E_RNA) where: Base-Base interactions energy: -316.707 where: short stacking energy: -145.443 Base-Backbone interact. energy: -0.438 local terms energy: -193.617177 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -438.229095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.229095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.347257 (E_RNA) where: Base-Base interactions energy: -294.800 where: short stacking energy: -125.831 Base-Backbone interact. energy: -0.601 local terms energy: -142.945917 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -23.423 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: 225 Temperature: 1.250000 Total energy: -474.427624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.427624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.289814 (E_RNA) where: Base-Base interactions energy: -314.838 where: short stacking energy: -124.414 Base-Backbone interact. energy: 0.326 local terms energy: -160.777776 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -413.493522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.493522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.500927 (E_RNA) where: Base-Base interactions energy: -260.017 where: short stacking energy: -113.474 Base-Backbone interact. energy: -1.054 local terms energy: -153.429705 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -334.275307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.275307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.382092 (E_RNA) where: Base-Base interactions energy: -204.325 where: short stacking energy: -95.775 Base-Backbone interact. energy: 0.836 local terms energy: -130.893378 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -673.385117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.385117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.683023 (E_RNA) where: Base-Base interactions energy: -452.605 where: short stacking energy: -201.281 Base-Backbone interact. energy: -0.328 local terms energy: -220.750730 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -61.067 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -663.546116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.546116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.759694 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -194.840 Base-Backbone interact. energy: -0.389 local terms energy: -224.495227 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -62.107 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -601.605200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.605200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.615631 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -164.823 Base-Backbone interact. energy: 0.025 local terms energy: -194.330982 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -565.255303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.445605 (E_RNA) where: Base-Base interactions energy: -391.695 where: short stacking energy: -185.719 Base-Backbone interact. energy: -0.347 local terms energy: -182.403403 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 9.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -521.356438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.356438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.987187 (E_RNA) where: Base-Base interactions energy: -350.438 where: short stacking energy: -154.384 Base-Backbone interact. energy: 0.911 local terms energy: -172.459459 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -518.706707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.706707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.154785 (E_RNA) where: Base-Base interactions energy: -342.900 where: short stacking energy: -169.492 Base-Backbone interact. energy: 0.739 local terms energy: -176.994298 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -51.487 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: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -499.699293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.699293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.797564 (E_RNA) where: Base-Base interactions energy: -338.276 where: short stacking energy: -145.265 Base-Backbone interact. energy: 0.753 local terms energy: -162.275329 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -38.535 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -412.239407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.239407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.505631 (E_RNA) where: Base-Base interactions energy: -272.520 where: short stacking energy: -111.285 Base-Backbone interact. energy: -0.582 local terms energy: -139.403350 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -18.632 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: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -408.662161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.662161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.873106 (E_RNA) where: Base-Base interactions energy: -269.531 where: short stacking energy: -121.394 Base-Backbone interact. energy: 0.198 local terms energy: -139.540385 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -29.799 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: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -347.614545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.614545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.656614 (E_RNA) where: Base-Base interactions energy: -208.189 where: short stacking energy: -95.374 Base-Backbone interact. energy: -0.655 local terms energy: -138.812291 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -21.695 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: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -673.506859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.506859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.542466 (E_RNA) where: Base-Base interactions energy: -458.447 where: short stacking energy: -207.302 Base-Backbone interact. energy: -0.409 local terms energy: -214.685988 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -60.332 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -665.618277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.618277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.221155 (E_RNA) where: Base-Base interactions energy: -462.913 where: short stacking energy: -213.059 Base-Backbone interact. energy: 0.710 local terms energy: -204.018296 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -62.633 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -609.475939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.475939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.504269 (E_RNA) where: Base-Base interactions energy: -430.011 where: short stacking energy: -178.632 Base-Backbone interact. energy: -1.347 local terms energy: -178.146593 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -49.972 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -555.053596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.053596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.964900 (E_RNA) where: Base-Base interactions energy: -377.275 where: short stacking energy: -181.047 Base-Backbone interact. energy: -0.784 local terms energy: -185.905592 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 8.911 (S_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: 227 Temperature: 1.100000 Total energy: -501.656243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.656243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.731912 (E_RNA) where: Base-Base interactions energy: -336.241 where: short stacking energy: -154.087 Base-Backbone interact. energy: 0.422 local terms energy: -165.912792 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -36.084 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -520.413497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.413497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.624017 (E_RNA) where: Base-Base interactions energy: -345.774 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.329 local terms energy: -174.520613 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -487.274292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.274292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.630828 (E_RNA) where: Base-Base interactions energy: -333.862 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.669 local terms energy: -153.099687 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -430.502911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.502911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.115276 (E_RNA) where: Base-Base interactions energy: -284.615 where: short stacking energy: -125.397 Base-Backbone interact. energy: 1.073 local terms energy: -147.573104 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -379.172375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.172375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.413730 (E_RNA) where: Base-Base interactions energy: -226.423 where: short stacking energy: -91.204 Base-Backbone interact. energy: -0.889 local terms energy: -152.102186 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -22.902 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: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -338.633084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.633084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.837873 (E_RNA) where: Base-Base interactions energy: -202.079 where: short stacking energy: -94.260 Base-Backbone interact. energy: 2.668 local terms energy: -139.427131 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -14.351 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: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -669.183442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.183442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.247818 (E_RNA) where: Base-Base interactions energy: -453.453 where: short stacking energy: -205.803 Base-Backbone interact. energy: -0.183 local terms energy: -215.611525 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -58.686 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: 228 Temperature: 0.950000 Total energy: -676.013732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.013732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.129918 (E_RNA) where: Base-Base interactions energy: -457.649 where: short stacking energy: -204.426 Base-Backbone interact. energy: -0.331 local terms energy: -218.149712 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -58.965 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -639.525477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.525477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.800954 (E_RNA) where: Base-Base interactions energy: -440.716 where: short stacking energy: -185.677 Base-Backbone interact. energy: -0.309 local terms energy: -198.775246 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -604.486151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.486151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.752724 (E_RNA) where: Base-Base interactions energy: -402.386 where: short stacking energy: -189.000 Base-Backbone interact. energy: -0.188 local terms energy: -212.178504 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: 10.267 (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: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -506.633600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.633600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.884275 (E_RNA) where: Base-Base interactions energy: -324.269 where: short stacking energy: -150.735 Base-Backbone interact. energy: -0.187 local terms energy: -182.428700 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -40.857 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: 228 Temperature: 1.150000 Total energy: -511.251389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.251389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.301776 (E_RNA) where: Base-Base interactions energy: -333.101 where: short stacking energy: -147.561 Base-Backbone interact. energy: -0.564 local terms energy: -177.636727 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -487.251624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.251624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.671795 (E_RNA) where: Base-Base interactions energy: -340.195 where: short stacking energy: -137.949 Base-Backbone interact. energy: 1.125 local terms energy: -148.602296 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -455.243448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.243448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.340940 (E_RNA) where: Base-Base interactions energy: -298.260 where: short stacking energy: -139.227 Base-Backbone interact. energy: 0.242 local terms energy: -157.322262 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -33.484 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: 228 Temperature: 1.300000 Total energy: -367.168767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.168767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.536936 (E_RNA) where: Base-Base interactions energy: -229.153 where: short stacking energy: -103.565 Base-Backbone interact. energy: -1.318 local terms energy: -137.065757 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -330.443161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.443161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.749458 (E_RNA) where: Base-Base interactions energy: -211.257 where: short stacking energy: -95.889 Base-Backbone interact. energy: -0.535 local terms energy: -118.957993 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -14.566 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: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -668.034073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.034073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.245737 (E_RNA) where: Base-Base interactions energy: -465.373 where: short stacking energy: -210.757 Base-Backbone interact. energy: -0.256 local terms energy: -202.616789 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -55.623 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: 229 Temperature: 0.950000 Total energy: -672.209796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.209796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.506757 (E_RNA) where: Base-Base interactions energy: -450.897 where: short stacking energy: -204.547 Base-Backbone interact. energy: -0.649 local terms energy: -220.961272 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -62.552 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -623.895266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.895266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.896683 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -180.086 Base-Backbone interact. energy: 1.692 local terms energy: -193.821018 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -43.083 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: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -570.183249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.183249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.936670 (E_RNA) where: Base-Base interactions energy: -394.591 where: short stacking energy: -175.567 Base-Backbone interact. energy: -0.739 local terms energy: -184.606883 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -44.614 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -517.765873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.765873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.971243 (E_RNA) where: Base-Base interactions energy: -335.254 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.362 local terms energy: -182.354765 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -47.747 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: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -519.647335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.647335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.735479 (E_RNA) where: Base-Base interactions energy: -359.205 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.522 local terms energy: -160.007944 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -36.178 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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -460.377728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.377728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.429438 (E_RNA) where: Base-Base interactions energy: -303.819 where: short stacking energy: -127.269 Base-Backbone interact. energy: -0.896 local terms energy: -155.714233 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -436.088550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.088550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.310629 (E_RNA) where: Base-Base interactions energy: -277.312 where: short stacking energy: -119.660 Base-Backbone interact. energy: 0.809 local terms energy: -159.808169 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -351.141949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.141949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.566528 (E_RNA) where: Base-Base interactions energy: -217.037 where: short stacking energy: -102.414 Base-Backbone interact. energy: -0.240 local terms energy: -134.289884 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -314.140691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.140691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.237901 (E_RNA) where: Base-Base interactions energy: -194.354 where: short stacking energy: -86.992 Base-Backbone interact. energy: -1.038 local terms energy: -118.846483 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -10.667 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -687.939470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.939470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.984266 (E_RNA) where: Base-Base interactions energy: -473.034 where: short stacking energy: -208.187 Base-Backbone interact. energy: 0.063 local terms energy: -215.012745 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -61.922 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -660.325817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.325817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.468737 (E_RNA) where: Base-Base interactions energy: -440.506 where: short stacking energy: -206.407 Base-Backbone interact. energy: -0.170 local terms energy: -219.792414 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -64.270 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -582.957730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.957730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.824311 (E_RNA) where: Base-Base interactions energy: -414.091 where: short stacking energy: -185.865 Base-Backbone interact. energy: -0.587 local terms energy: -177.147017 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -51.909 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -602.615582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.615582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671535 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.334 local terms energy: -170.525659 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -39.203 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: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -517.688473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.688473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.777156 (E_RNA) where: Base-Base interactions energy: -357.160 where: short stacking energy: -147.317 Base-Backbone interact. energy: -0.691 local terms energy: -159.926668 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -546.010119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.010119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.463778 (E_RNA) where: Base-Base interactions energy: -350.602 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.304 local terms energy: -195.557311 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -45.493 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: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -497.463472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.463472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.995336 (E_RNA) where: Base-Base interactions energy: -337.819 where: short stacking energy: -146.309 Base-Backbone interact. energy: -1.150 local terms energy: -159.026612 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -420.004189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.004189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.172871 (E_RNA) where: Base-Base interactions energy: -273.383 where: short stacking energy: -121.800 Base-Backbone interact. energy: -0.489 local terms energy: -146.300774 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -23.112 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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -357.682256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.682256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.335776 (E_RNA) where: Base-Base interactions energy: -224.914 where: short stacking energy: -106.063 Base-Backbone interact. energy: -0.776 local terms energy: -132.645308 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -16.676 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: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -322.536477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.536477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.451222 (E_RNA) where: Base-Base interactions energy: -200.779 where: short stacking energy: -84.601 Base-Backbone interact. energy: 1.639 local terms energy: -124.311284 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -685.168779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.168779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.703870 (E_RNA) where: Base-Base interactions energy: -481.062 where: short stacking energy: -216.986 Base-Backbone interact. energy: 0.105 local terms energy: -204.747052 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -57.726 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -680.555337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.555337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.347026 (E_RNA) where: Base-Base interactions energy: -461.058 where: short stacking energy: -211.995 Base-Backbone interact. energy: -0.476 local terms energy: -219.813197 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -58.747 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: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -584.787959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.787959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.614904 (E_RNA) where: Base-Base interactions energy: -395.964 where: short stacking energy: -184.081 Base-Backbone interact. energy: -0.141 local terms energy: -198.509492 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -53.772 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -595.264701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.264701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.353870 (E_RNA) where: Base-Base interactions energy: -413.090 where: short stacking energy: -168.191 Base-Backbone interact. energy: 0.221 local terms energy: -182.484989 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -534.839809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.839809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.913817 (E_RNA) where: Base-Base interactions energy: -350.652 where: short stacking energy: -147.631 Base-Backbone interact. energy: -0.685 local terms energy: -183.577247 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -36.976 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -509.137051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.137051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.480519 (E_RNA) where: Base-Base interactions energy: -340.300 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.623 local terms energy: -168.557671 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -505.979643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.979643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.473664 (E_RNA) where: Base-Base interactions energy: -352.651 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.498 local terms energy: -153.324590 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -34.657 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: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -420.296295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.296295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.476477 (E_RNA) where: Base-Base interactions energy: -260.505 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.940 local terms energy: -159.031872 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -370.889240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.889240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.924576 (E_RNA) where: Base-Base interactions energy: -219.666 where: short stacking energy: -90.989 Base-Backbone interact. energy: -1.171 local terms energy: -150.087417 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -367.783069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.783069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.006160 (E_RNA) where: Base-Base interactions energy: -215.614 where: short stacking energy: -106.343 Base-Backbone interact. energy: 0.054 local terms energy: -152.446631 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -681.924219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.924219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.248077 (E_RNA) where: Base-Base interactions energy: -470.362 where: short stacking energy: -216.093 Base-Backbone interact. energy: 0.775 local terms energy: -212.660913 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -60.883 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -673.648731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.648731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.960424 (E_RNA) where: Base-Base interactions energy: -459.100 where: short stacking energy: -203.264 Base-Backbone interact. energy: -0.251 local terms energy: -214.608854 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -57.373 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -595.142066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.142066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.457036 (E_RNA) where: Base-Base interactions energy: -391.618 where: short stacking energy: -191.054 Base-Backbone interact. energy: -0.915 local terms energy: -211.924180 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -55.643 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: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -601.133770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.133770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.194693 (E_RNA) where: Base-Base interactions energy: -428.967 where: short stacking energy: -168.274 Base-Backbone interact. energy: 1.340 local terms energy: -173.567571 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -532.526352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.526352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.713206 (E_RNA) where: Base-Base interactions energy: -356.265 where: short stacking energy: -161.254 Base-Backbone interact. energy: -1.423 local terms energy: -175.025506 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -522.537516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.537516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.764495 (E_RNA) where: Base-Base interactions energy: -351.458 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.617 local terms energy: -170.689961 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -509.299896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.299896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.502566 (E_RNA) where: Base-Base interactions energy: -329.405 where: short stacking energy: -136.475 Base-Backbone interact. energy: 1.707 local terms energy: -181.803656 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -436.756957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.756957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.821391 (E_RNA) where: Base-Base interactions energy: -299.539 where: short stacking energy: -131.934 Base-Backbone interact. energy: -1.248 local terms energy: -136.034528 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -31.337 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: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -352.124265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.124265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.710011 (E_RNA) where: Base-Base interactions energy: -226.165 where: short stacking energy: -97.243 Base-Backbone interact. energy: 2.348 local terms energy: -128.892978 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -14.473 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -358.462527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.462527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.727370 (E_RNA) where: Base-Base interactions energy: -224.432 where: short stacking energy: -100.291 Base-Backbone interact. energy: 2.093 local terms energy: -136.388870 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -23.383 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: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -666.198743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.198743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.050545 (E_RNA) where: Base-Base interactions energy: -456.953 where: short stacking energy: -203.353 Base-Backbone interact. energy: -1.208 local terms energy: -208.889869 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -54.505 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: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -659.166894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.166894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.665951 (E_RNA) where: Base-Base interactions energy: -445.783 where: short stacking energy: -199.391 Base-Backbone interact. energy: -0.578 local terms energy: -213.305450 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -55.893 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -617.538847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.538847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.794141 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -197.238 Base-Backbone interact. energy: -0.327 local terms energy: -205.161088 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 9.255 (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: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -587.797470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.172278 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -168.088 Base-Backbone interact. energy: -1.168 local terms energy: -176.705100 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -522.463827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.463827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.701255 (E_RNA) where: Base-Base interactions energy: -365.763 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.288 local terms energy: -156.649439 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -527.113394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.113394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.265261 (E_RNA) where: Base-Base interactions energy: -347.486 where: short stacking energy: -164.704 Base-Backbone interact. energy: 0.242 local terms energy: -180.021026 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -499.261997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.261997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.533104 (E_RNA) where: Base-Base interactions energy: -355.914 where: short stacking energy: -142.026 Base-Backbone interact. energy: -0.148 local terms energy: -143.470415 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -388.232462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.232462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.314458 (E_RNA) where: Base-Base interactions energy: -248.682 where: short stacking energy: -93.590 Base-Backbone interact. energy: -1.565 local terms energy: -138.067855 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -389.734706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.734706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.284337 (E_RNA) where: Base-Base interactions energy: -253.183 where: short stacking energy: -113.877 Base-Backbone interact. energy: 0.976 local terms energy: -138.078190 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -353.529273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.529273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.591818 (E_RNA) where: Base-Base interactions energy: -216.398 where: short stacking energy: -91.893 Base-Backbone interact. energy: -0.150 local terms energy: -137.044144 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -12.690 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: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -654.314917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.314917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.453695 (E_RNA) where: Base-Base interactions energy: -452.376 where: short stacking energy: -202.084 Base-Backbone interact. energy: -0.517 local terms energy: -201.561417 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -661.794112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.794112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.797751 (E_RNA) where: Base-Base interactions energy: -456.491 where: short stacking energy: -209.180 Base-Backbone interact. energy: -0.288 local terms energy: -206.019430 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -598.473649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.473649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.998544 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -204.033 Base-Backbone interact. energy: -0.232 local terms energy: -190.246196 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -60.189 Dist. restrs. and SS energy: 8.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -618.776761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.776761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.568985 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -182.372 Base-Backbone interact. energy: 0.644 local terms energy: -192.379090 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -549.821400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.821400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.856876 (E_RNA) where: Base-Base interactions energy: -372.560 where: short stacking energy: -176.350 Base-Backbone interact. energy: -0.772 local terms energy: -176.524721 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -450.495474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.495474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.649375 (E_RNA) where: Base-Base interactions energy: -293.446 where: short stacking energy: -130.960 Base-Backbone interact. energy: 0.806 local terms energy: -158.009116 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -34.967 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: 234 Temperature: 1.200000 Total energy: -506.937883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.937883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.200534 (E_RNA) where: Base-Base interactions energy: -355.316 where: short stacking energy: -151.990 Base-Backbone interact. energy: 0.736 local terms energy: -152.620870 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -397.077813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.077813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.127197 (E_RNA) where: Base-Base interactions energy: -249.234 where: short stacking energy: -115.847 Base-Backbone interact. energy: -0.339 local terms energy: -147.554434 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -23.136 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: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -345.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.505972 (E_RNA) where: Base-Base interactions energy: -223.567 where: short stacking energy: -97.123 Base-Backbone interact. energy: -0.710 local terms energy: -121.229033 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -30.566 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: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -347.268800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.268800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.590013 (E_RNA) where: Base-Base interactions energy: -213.098 where: short stacking energy: -93.892 Base-Backbone interact. energy: -0.347 local terms energy: -134.145510 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -14.859 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: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -676.356797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.356797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.683725 (E_RNA) where: Base-Base interactions energy: -457.784 where: short stacking energy: -205.691 Base-Backbone interact. energy: -0.986 local terms energy: -217.913511 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -59.415 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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -666.066088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.066088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.592511 (E_RNA) where: Base-Base interactions energy: -458.593 where: short stacking energy: -201.151 Base-Backbone interact. energy: -0.519 local terms energy: -207.480513 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -58.504 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -619.454176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.454176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.338231 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -203.618 Base-Backbone interact. energy: -0.380 local terms energy: -217.119668 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -63.425 Dist. restrs. and SS energy: 8.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -596.872035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.872035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.276741 (E_RNA) where: Base-Base interactions energy: -407.155 where: short stacking energy: -166.879 Base-Backbone interact. energy: 0.035 local terms energy: -190.156146 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -558.956289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.956289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.142858 (E_RNA) where: Base-Base interactions energy: -382.710 where: short stacking energy: -179.257 Base-Backbone interact. energy: -0.006 local terms energy: -176.426106 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -529.494333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.494333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.554936 (E_RNA) where: Base-Base interactions energy: -365.114 where: short stacking energy: -154.214 Base-Backbone interact. energy: -1.356 local terms energy: -163.085078 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -461.629117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.629117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.968529 (E_RNA) where: Base-Base interactions energy: -306.834 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.694 local terms energy: -154.440145 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -414.115526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.115526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.238867 (E_RNA) where: Base-Base interactions energy: -270.639 where: short stacking energy: -126.628 Base-Backbone interact. energy: 0.187 local terms energy: -143.786233 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -28.004 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: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -389.023349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.023349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.213850 (E_RNA) where: Base-Base interactions energy: -230.412 where: short stacking energy: -108.496 Base-Backbone interact. energy: -0.726 local terms energy: -158.075668 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -345.507225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.507225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.636769 (E_RNA) where: Base-Base interactions energy: -198.311 where: short stacking energy: -96.973 Base-Backbone interact. energy: -0.457 local terms energy: -147.868651 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -683.116357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.116357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.509868 (E_RNA) where: Base-Base interactions energy: -468.110 where: short stacking energy: -215.397 Base-Backbone interact. energy: -0.246 local terms energy: -215.153689 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -655.275504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.275504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.322900 (E_RNA) where: Base-Base interactions energy: -457.211 where: short stacking energy: -199.674 Base-Backbone interact. energy: -1.457 local terms energy: -196.654358 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -58.930 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: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -619.702492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.702492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.843890 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -213.826 Base-Backbone interact. energy: -0.006 local terms energy: -208.150279 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -68.174 Dist. restrs. and SS energy: 10.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -621.747232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.747232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.694377 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -177.222 Base-Backbone interact. energy: -0.949 local terms energy: -193.955561 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -545.326616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.326616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.380299 (E_RNA) where: Base-Base interactions energy: -374.601 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.241 local terms energy: -170.538230 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -41.329 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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -537.874745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.874745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.910415 (E_RNA) where: Base-Base interactions energy: -345.594 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.103 local terms energy: -192.213713 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -48.608 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: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -481.126721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.126721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.252207 (E_RNA) where: Base-Base interactions energy: -323.709 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.541 local terms energy: -157.001722 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -418.713698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.713698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.721265 (E_RNA) where: Base-Base interactions energy: -261.984 where: short stacking energy: -124.663 Base-Backbone interact. energy: 3.053 local terms energy: -159.790129 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -31.512 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: 236 Temperature: 1.300000 Total energy: -411.124791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.124791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.697742 (E_RNA) where: Base-Base interactions energy: -265.425 where: short stacking energy: -118.319 Base-Backbone interact. energy: 1.144 local terms energy: -147.416307 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -29.167 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: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -353.018020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.018020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.810601 (E_RNA) where: Base-Base interactions energy: -220.808 where: short stacking energy: -103.562 Base-Backbone interact. energy: -0.342 local terms energy: -132.660483 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -15.332 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: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -687.455096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.455096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.798537 (E_RNA) where: Base-Base interactions energy: -475.323 where: short stacking energy: -216.693 Base-Backbone interact. energy: -0.470 local terms energy: -212.006084 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -625.069651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.069651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.009696 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -207.379 Base-Backbone interact. energy: -0.019 local terms energy: -220.975417 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -68.477 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: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -649.988256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.988256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.148461 (E_RNA) where: Base-Base interactions energy: -457.245 where: short stacking energy: -203.677 Base-Backbone interact. energy: 2.903 local terms energy: -195.806151 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -628.544443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.544443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.686244 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -179.397 Base-Backbone interact. energy: -0.365 local terms energy: -190.722050 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -54.577 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -549.136376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.136376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.420445 (E_RNA) where: Base-Base interactions energy: -374.684 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.496 local terms energy: -174.240619 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -517.652407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.652407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.767071 (E_RNA) where: Base-Base interactions energy: -348.328 where: short stacking energy: -156.783 Base-Backbone interact. energy: 1.206 local terms energy: -171.645265 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -481.004980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.004980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.177437 (E_RNA) where: Base-Base interactions energy: -319.014 where: short stacking energy: -134.814 Base-Backbone interact. energy: -0.626 local terms energy: -161.537953 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -28.647 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: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -426.208509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.208509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.264231 (E_RNA) where: Base-Base interactions energy: -258.520 where: short stacking energy: -106.660 Base-Backbone interact. energy: -0.963 local terms energy: -166.781740 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -342.728074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.728074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.188350 (E_RNA) where: Base-Base interactions energy: -208.871 where: short stacking energy: -94.077 Base-Backbone interact. energy: -0.452 local terms energy: -133.865902 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -342.710106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.710106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.908338 (E_RNA) where: Base-Base interactions energy: -213.317 where: short stacking energy: -107.665 Base-Backbone interact. energy: 0.340 local terms energy: -129.932192 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -680.770031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.770031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.284954 (E_RNA) where: Base-Base interactions energy: -471.082 where: short stacking energy: -212.740 Base-Backbone interact. energy: -0.411 local terms energy: -209.792432 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -59.842 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -638.329016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.329016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.875010 (E_RNA) where: Base-Base interactions energy: -418.787 where: short stacking energy: -215.975 Base-Backbone interact. energy: 0.620 local terms energy: -229.708551 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -63.987 Dist. restrs. and SS energy: 9.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -650.471736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.471736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.493827 (E_RNA) where: Base-Base interactions energy: -454.786 where: short stacking energy: -203.638 Base-Backbone interact. energy: -0.493 local terms energy: -196.214996 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -60.269 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -619.097216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.097216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.454601 (E_RNA) where: Base-Base interactions energy: -434.153 where: short stacking energy: -184.517 Base-Backbone interact. energy: -0.480 local terms energy: -184.821200 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -53.132 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: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -546.316643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.316643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.827816 (E_RNA) where: Base-Base interactions energy: -366.155 where: short stacking energy: -178.515 Base-Backbone interact. energy: -0.085 local terms energy: -180.587799 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -52.180 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: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -533.637364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.637364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.787066 (E_RNA) where: Base-Base interactions energy: -377.396 where: short stacking energy: -147.522 Base-Backbone interact. energy: 0.601 local terms energy: -156.992243 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -34.310 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: 238 Temperature: 1.200000 Total energy: -459.583223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.583223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.832710 (E_RNA) where: Base-Base interactions energy: -296.997 where: short stacking energy: -128.453 Base-Backbone interact. energy: -0.388 local terms energy: -162.447810 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -427.233761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.233761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.307181 (E_RNA) where: Base-Base interactions energy: -276.104 where: short stacking energy: -117.719 Base-Backbone interact. energy: -0.487 local terms energy: -150.716226 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -21.379 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: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -368.939490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.939490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.421684 (E_RNA) where: Base-Base interactions energy: -222.184 where: short stacking energy: -112.107 Base-Backbone interact. energy: -1.062 local terms energy: -146.174788 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -381.102727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.102727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.124892 (E_RNA) where: Base-Base interactions energy: -243.845 where: short stacking energy: -109.630 Base-Backbone interact. energy: 1.331 local terms energy: -138.610363 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -31.939 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: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -689.499935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.499935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.864186 (E_RNA) where: Base-Base interactions energy: -472.656 where: short stacking energy: -220.883 Base-Backbone interact. energy: 0.716 local terms energy: -217.924292 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -56.665 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -673.553151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.553151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.796040 (E_RNA) where: Base-Base interactions energy: -464.450 where: short stacking energy: -209.718 Base-Backbone interact. energy: -0.390 local terms energy: -208.956341 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -58.651 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: 239 Temperature: 1.000000 Total energy: -613.064325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.064325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.702317 (E_RNA) where: Base-Base interactions energy: -415.180 where: short stacking energy: -205.889 Base-Backbone interact. energy: -0.701 local terms energy: -206.821092 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -63.410 Dist. restrs. and SS energy: 9.638 (S_DIST_RNA) chem. 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: -620.127789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.127789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.625102 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -195.436 Base-Backbone interact. energy: -0.323 local terms energy: -185.256276 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -534.167464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.167464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.222153 (E_RNA) where: Base-Base interactions energy: -358.877 where: short stacking energy: -183.746 Base-Backbone interact. energy: -0.352 local terms energy: -174.992523 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -51.977 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: 239 Temperature: 1.150000 Total energy: -512.264007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.264007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.513915 (E_RNA) where: Base-Base interactions energy: -340.068 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.647 local terms energy: -171.798447 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -512.301402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.301402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.706713 (E_RNA) where: Base-Base interactions energy: -349.065 where: short stacking energy: -129.564 Base-Backbone interact. energy: 3.698 local terms energy: -167.340032 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -426.350115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.350115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.963405 (E_RNA) where: Base-Base interactions energy: -268.055 where: short stacking energy: -130.362 Base-Backbone interact. energy: -2.618 local terms energy: -156.290170 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -394.577571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.577571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.695202 (E_RNA) where: Base-Base interactions energy: -260.669 where: short stacking energy: -117.992 Base-Backbone interact. energy: -1.125 local terms energy: -132.900381 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -23.088 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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -342.919377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.919377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.275868 (E_RNA) where: Base-Base interactions energy: -213.166 where: short stacking energy: -98.481 Base-Backbone interact. energy: -0.755 local terms energy: -130.355682 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -699.846873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.846873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.041557 (E_RNA) where: Base-Base interactions energy: -489.636 where: short stacking energy: -231.003 Base-Backbone interact. energy: -0.355 local terms energy: -210.050546 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -58.582 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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -679.320569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.320569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.359311 (E_RNA) where: Base-Base interactions energy: -467.472 where: short stacking energy: -208.852 Base-Backbone interact. energy: -0.160 local terms energy: -211.727471 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -64.524 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: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -652.521430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.521430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.531866 (E_RNA) where: Base-Base interactions energy: -457.178 where: short stacking energy: -195.584 Base-Backbone interact. energy: 1.231 local terms energy: -196.584249 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -586.250230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.250230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.907335 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -186.732 Base-Backbone interact. energy: -0.041 local terms energy: -206.428558 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -54.262 Dist. restrs. and SS energy: 10.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -553.964627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.964627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.191948 (E_RNA) where: Base-Base interactions energy: -373.040 where: short stacking energy: -175.076 Base-Backbone interact. energy: 4.797 local terms energy: -185.948552 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -45.122 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: 240 Temperature: 1.150000 Total energy: -479.161409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.161409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.214163 (E_RNA) where: Base-Base interactions energy: -315.272 where: short stacking energy: -144.206 Base-Backbone interact. energy: -0.085 local terms energy: -163.856909 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -485.975666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.975666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.438049 (E_RNA) where: Base-Base interactions energy: -338.486 where: short stacking energy: -142.707 Base-Backbone interact. energy: -1.528 local terms energy: -146.424125 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -398.307913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.307913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.332464 (E_RNA) where: Base-Base interactions energy: -271.657 where: short stacking energy: -103.558 Base-Backbone interact. energy: -1.710 local terms energy: -124.964624 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -380.690076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.690076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.762796 (E_RNA) where: Base-Base interactions energy: -229.410 where: short stacking energy: -104.428 Base-Backbone interact. energy: -0.679 local terms energy: -150.673066 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -22.378 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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -347.339939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.339939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.494685 (E_RNA) where: Base-Base interactions energy: -203.722 where: short stacking energy: -96.626 Base-Backbone interact. energy: -0.683 local terms energy: -143.089438 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -14.069 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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -691.844766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.844766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.231247 (E_RNA) where: Base-Base interactions energy: -481.189 where: short stacking energy: -223.869 Base-Backbone interact. energy: -0.540 local terms energy: -210.502325 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -58.461 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: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -657.323217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.323217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.697281 (E_RNA) where: Base-Base interactions energy: -455.169 where: short stacking energy: -193.411 Base-Backbone interact. energy: -0.424 local terms energy: -202.104712 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -55.003 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -661.217040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.217040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.620845 (E_RNA) where: Base-Base interactions energy: -467.537 where: short stacking energy: -211.001 Base-Backbone interact. energy: -1.369 local terms energy: -192.715064 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -58.350 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -601.624148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.624148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.487189 (E_RNA) where: Base-Base interactions energy: -408.279 where: short stacking energy: -203.987 Base-Backbone interact. energy: -0.077 local terms energy: -204.131230 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -515.905286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.905286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.031796 (E_RNA) where: Base-Base interactions energy: -333.853 where: short stacking energy: -150.780 Base-Backbone interact. energy: -0.815 local terms energy: -181.364322 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -548.721270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.721270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.559572 (E_RNA) where: Base-Base interactions energy: -391.769 where: short stacking energy: -160.176 Base-Backbone interact. energy: -1.002 local terms energy: -156.788787 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -482.765788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.765788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.008894 (E_RNA) where: Base-Base interactions energy: -309.658 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.633 local terms energy: -172.718491 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -42.080 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: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -419.960916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.960916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.540448 (E_RNA) where: Base-Base interactions energy: -273.164 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.540 local terms energy: -146.837411 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -389.009457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.009457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.130249 (E_RNA) where: Base-Base interactions energy: -253.836 where: short stacking energy: -101.635 Base-Backbone interact. energy: 1.025 local terms energy: -136.318909 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -26.334 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: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -338.832776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.832776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.004647 (E_RNA) where: Base-Base interactions energy: -208.727 where: short stacking energy: -97.827 Base-Backbone interact. energy: -0.702 local terms energy: -129.575769 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -15.009 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: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -685.341853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.341853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.408826 (E_RNA) where: Base-Base interactions energy: -465.367 where: short stacking energy: -197.629 Base-Backbone interact. energy: 3.117 local terms energy: -223.158967 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -55.210 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -675.516883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.516883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.180356 (E_RNA) where: Base-Base interactions energy: -469.887 where: short stacking energy: -204.378 Base-Backbone interact. energy: -0.331 local terms energy: -205.961995 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -56.337 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: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -657.523503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.523503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.727695 (E_RNA) where: Base-Base interactions energy: -462.687 where: short stacking energy: -204.206 Base-Backbone interact. energy: -0.577 local terms energy: -194.463306 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -591.535314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.535314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.509746 (E_RNA) where: Base-Base interactions energy: -393.487 where: short stacking energy: -200.845 Base-Backbone interact. energy: -0.664 local terms energy: -207.358793 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -62.426 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -572.155173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.155173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.712788 (E_RNA) where: Base-Base interactions energy: -398.642 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.260 local terms energy: -173.810453 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -500.196946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.196946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.284437 (E_RNA) where: Base-Base interactions energy: -330.334 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.339 local terms energy: -169.611468 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -470.307088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.307088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.507511 (E_RNA) where: Base-Base interactions energy: -312.233 where: short stacking energy: -142.168 Base-Backbone interact. energy: -0.286 local terms energy: -157.988740 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -37.737 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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -429.045499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.045499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.312685 (E_RNA) where: Base-Base interactions energy: -258.598 where: short stacking energy: -121.933 Base-Backbone interact. energy: -0.696 local terms energy: -170.018495 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -416.547892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.547892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.693642 (E_RNA) where: Base-Base interactions energy: -269.115 where: short stacking energy: -112.335 Base-Backbone interact. energy: -1.208 local terms energy: -146.370915 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -27.585 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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -322.166303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.166303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.166303 (E_RNA) where: Base-Base interactions energy: -197.430 where: short stacking energy: -89.134 Base-Backbone interact. energy: -0.380 local terms energy: -124.356882 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -6.095 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: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -671.128398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.128398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.147338 (E_RNA) where: Base-Base interactions energy: -464.197 where: short stacking energy: -198.985 Base-Backbone interact. energy: 1.495 local terms energy: -208.445330 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -55.033 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: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -670.368881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.368881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.771382 (E_RNA) where: Base-Base interactions energy: -456.677 where: short stacking energy: -205.191 Base-Backbone interact. energy: -0.114 local terms energy: -213.980395 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -57.996 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -656.551371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.551371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.703300 (E_RNA) where: Base-Base interactions energy: -458.465 where: short stacking energy: -212.877 Base-Backbone interact. energy: -0.458 local terms energy: -197.780084 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -53.139 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: 243 Temperature: 1.050000 Total energy: -586.888584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.888584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.618373 (E_RNA) where: Base-Base interactions energy: -391.409 where: short stacking energy: -190.046 Base-Backbone interact. energy: -0.153 local terms energy: -206.056714 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -63.031 Dist. restrs. and SS energy: 10.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -566.725659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.725659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.790891 (E_RNA) where: Base-Base interactions energy: -384.758 where: short stacking energy: -158.543 Base-Backbone interact. energy: -1.216 local terms energy: -180.816358 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -37.313 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -452.830602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.830602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.156992 (E_RNA) where: Base-Base interactions energy: -276.226 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.590 local terms energy: -176.340948 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -463.848213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.848213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.361997 (E_RNA) where: Base-Base interactions energy: -296.410 where: short stacking energy: -134.046 Base-Backbone interact. energy: -0.823 local terms energy: -167.128977 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -449.361112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.361112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.479250 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -136.593 Base-Backbone interact. energy: -1.565 local terms energy: -150.415861 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -29.627 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: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -445.845375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.845375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.032247 (E_RNA) where: Base-Base interactions energy: -294.673 where: short stacking energy: -140.211 Base-Backbone interact. energy: -1.120 local terms energy: -150.238624 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -29.019 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: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -342.813062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.813062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.159312 (E_RNA) where: Base-Base interactions energy: -196.580 where: short stacking energy: -86.986 Base-Backbone interact. energy: -0.179 local terms energy: -146.401211 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -676.717311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.717311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.809470 (E_RNA) where: Base-Base interactions energy: -472.391 where: short stacking energy: -192.830 Base-Backbone interact. energy: 1.490 local terms energy: -205.908945 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -657.973833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.973833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.293253 (E_RNA) where: Base-Base interactions energy: -451.339 where: short stacking energy: -204.778 Base-Backbone interact. energy: -0.497 local terms energy: -206.457259 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -54.161 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: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -663.126672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.126672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.327284 (E_RNA) where: Base-Base interactions energy: -453.694 where: short stacking energy: -205.661 Base-Backbone interact. energy: -0.518 local terms energy: -209.115716 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -53.845 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -598.400988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.400988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.745513 (E_RNA) where: Base-Base interactions energy: -405.184 where: short stacking energy: -196.040 Base-Backbone interact. energy: -0.666 local terms energy: -201.895299 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -62.095 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: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -531.272895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.272895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.055164 (E_RNA) where: Base-Base interactions energy: -361.850 where: short stacking energy: -139.316 Base-Backbone interact. energy: -0.510 local terms energy: -169.694614 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -470.879907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.879907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.997764 (E_RNA) where: Base-Base interactions energy: -312.000 where: short stacking energy: -141.830 Base-Backbone interact. energy: -0.316 local terms energy: -158.681591 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -36.689 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: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -439.132644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.132644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.181080 (E_RNA) where: Base-Base interactions energy: -283.495 where: short stacking energy: -119.369 Base-Backbone interact. energy: 1.060 local terms energy: -156.746076 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -25.363 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: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -441.673155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.673155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.674656 (E_RNA) where: Base-Base interactions energy: -272.345 where: short stacking energy: -122.508 Base-Backbone interact. energy: -0.785 local terms energy: -168.544847 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -27.694 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: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -462.346499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.346499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.413771 (E_RNA) where: Base-Base interactions energy: -302.677 where: short stacking energy: -141.569 Base-Backbone interact. energy: -0.035 local terms energy: -159.701660 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -32.352 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: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -330.407313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.407313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.484997 (E_RNA) where: Base-Base interactions energy: -199.964 where: short stacking energy: -88.429 Base-Backbone interact. energy: 0.473 local terms energy: -130.994180 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -686.237769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.237769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.320728 (E_RNA) where: Base-Base interactions energy: -479.584 where: short stacking energy: -203.043 Base-Backbone interact. energy: 2.577 local terms energy: -209.314161 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -56.241 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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -648.435730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.435730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.475776 (E_RNA) where: Base-Base interactions energy: -448.709 where: short stacking energy: -206.696 Base-Backbone interact. energy: -1.141 local terms energy: -198.625337 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.878 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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -645.959569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.959569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.101118 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -196.614 Base-Backbone interact. energy: -0.248 local terms energy: -210.910472 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -51.524 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -612.519338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.519338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.678523 (E_RNA) where: Base-Base interactions energy: -410.794 where: short stacking energy: -202.934 Base-Backbone interact. energy: -0.008 local terms energy: -211.876494 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -67.533 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: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -544.445013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.445013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.445921 (E_RNA) where: Base-Base interactions energy: -378.274 where: short stacking energy: -159.283 Base-Backbone interact. energy: -1.690 local terms energy: -164.482005 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -38.163 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: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -462.711599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.711599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.071063 (E_RNA) where: Base-Base interactions energy: -287.631 where: short stacking energy: -132.013 Base-Backbone interact. energy: -0.584 local terms energy: -174.856298 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -452.156899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.156899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.253687 (E_RNA) where: Base-Base interactions energy: -295.889 where: short stacking energy: -137.250 Base-Backbone interact. energy: -0.646 local terms energy: -155.718700 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -22.448 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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -481.196074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.196074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.845642 (E_RNA) where: Base-Base interactions energy: -328.377 where: short stacking energy: -137.270 Base-Backbone interact. energy: -1.192 local terms energy: -152.276089 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -33.244 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: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -446.766635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.766635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.399367 (E_RNA) where: Base-Base interactions energy: -300.874 where: short stacking energy: -120.359 Base-Backbone interact. energy: -0.320 local terms energy: -146.204670 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -350.120910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.120910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.177458 (E_RNA) where: Base-Base interactions energy: -199.410 where: short stacking energy: -99.849 Base-Backbone interact. energy: 0.191 local terms energy: -150.957968 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -20.148 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: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -683.714864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.714864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.345351 (E_RNA) where: Base-Base interactions energy: -471.165 where: short stacking energy: -217.674 Base-Backbone interact. energy: -1.465 local terms energy: -211.715472 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -57.553 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -663.888284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.888284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.252739 (E_RNA) where: Base-Base interactions energy: -461.110 where: short stacking energy: -203.851 Base-Backbone interact. energy: 1.393 local terms energy: -204.535732 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -54.332 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -638.250496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.250496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.316498 (E_RNA) where: Base-Base interactions energy: -442.615 where: short stacking energy: -182.538 Base-Backbone interact. energy: -1.073 local terms energy: -194.628320 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -54.114 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: 246 Temperature: 1.050000 Total energy: -606.579832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.579832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.014044 (E_RNA) where: Base-Base interactions energy: -414.227 where: short stacking energy: -203.098 Base-Backbone interact. energy: -0.709 local terms energy: -201.077602 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -64.983 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -481.860387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.860387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.200993 (E_RNA) where: Base-Base interactions energy: -307.666 where: short stacking energy: -137.615 Base-Backbone interact. energy: 0.355 local terms energy: -174.889524 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -495.092087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.092087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.293476 (E_RNA) where: Base-Base interactions energy: -326.556 where: short stacking energy: -123.101 Base-Backbone interact. energy: -0.787 local terms energy: -167.950690 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -502.708744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.708744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.473239 (E_RNA) where: Base-Base interactions energy: -354.688 where: short stacking energy: -152.830 Base-Backbone interact. energy: 3.183 local terms energy: -151.968440 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -416.465269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.465269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.474921 (E_RNA) where: Base-Base interactions energy: -287.536 where: short stacking energy: -134.738 Base-Backbone interact. energy: 2.430 local terms energy: -131.369018 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -22.933 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: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -435.855974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.855974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.239409 (E_RNA) where: Base-Base interactions energy: -294.278 where: short stacking energy: -116.906 Base-Backbone interact. energy: 1.718 local terms energy: -143.678915 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -347.319092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.319092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.351252 (E_RNA) where: Base-Base interactions energy: -215.670 where: short stacking energy: -87.549 Base-Backbone interact. energy: -1.325 local terms energy: -130.356606 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -6.775 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: 247 Temperature: 0.900000 Total energy: -668.353703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.353703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.476768 (E_RNA) where: Base-Base interactions energy: -457.525 where: short stacking energy: -209.763 Base-Backbone interact. energy: -0.598 local terms energy: -210.353445 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -57.216 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: 247 Temperature: 0.950000 Total energy: -659.236478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.236478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.478474 (E_RNA) where: Base-Base interactions energy: -452.795 where: short stacking energy: -193.316 Base-Backbone interact. energy: -1.186 local terms energy: -205.497419 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -54.179 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -654.791413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.791413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.862610 (E_RNA) where: Base-Base interactions energy: -454.717 where: short stacking energy: -206.506 Base-Backbone interact. energy: -0.352 local terms energy: -199.793093 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -59.226 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: 247 Temperature: 1.050000 Total energy: -601.256014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.256014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.600507 (E_RNA) where: Base-Base interactions energy: -417.151 where: short stacking energy: -196.840 Base-Backbone interact. energy: -0.185 local terms energy: -193.264639 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -61.517 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -478.784568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.784568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.138446 (E_RNA) where: Base-Base interactions energy: -304.742 where: short stacking energy: -138.821 Base-Backbone interact. energy: -0.317 local terms energy: -174.079748 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -541.212216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.212216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.262085 (E_RNA) where: Base-Base interactions energy: -380.435 where: short stacking energy: -178.735 Base-Backbone interact. energy: -0.916 local terms energy: -159.911480 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -478.172991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.172991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.284414 (E_RNA) where: Base-Base interactions energy: -335.100 where: short stacking energy: -149.841 Base-Backbone interact. energy: -1.056 local terms energy: -142.128903 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -401.376364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.376364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.618158 (E_RNA) where: Base-Base interactions energy: -249.260 where: short stacking energy: -117.612 Base-Backbone interact. energy: -0.656 local terms energy: -151.702420 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -433.794133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.794133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.899616 (E_RNA) where: Base-Base interactions energy: -284.820 where: short stacking energy: -123.707 Base-Backbone interact. energy: 2.315 local terms energy: -151.394305 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -17.667 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: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -328.986141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.986141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.459613 (E_RNA) where: Base-Base interactions energy: -198.974 where: short stacking energy: -95.290 Base-Backbone interact. energy: -1.269 local terms energy: -129.216829 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -680.768968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.768968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.952289 (E_RNA) where: Base-Base interactions energy: -461.103 where: short stacking energy: -197.355 Base-Backbone interact. energy: -0.977 local terms energy: -218.871843 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -62.684 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -662.152581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.152581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.234230 (E_RNA) where: Base-Base interactions energy: -460.681 where: short stacking energy: -195.935 Base-Backbone interact. energy: -0.585 local terms energy: -200.968034 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -650.076347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.076347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.332155 (E_RNA) where: Base-Base interactions energy: -449.269 where: short stacking energy: -204.372 Base-Backbone interact. energy: -0.558 local terms energy: -200.505148 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -56.305 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -619.476332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.476332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.438741 (E_RNA) where: Base-Base interactions energy: -416.243 where: short stacking energy: -204.829 Base-Backbone interact. energy: -0.917 local terms energy: -212.278717 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -67.064 Dist. restrs. and SS energy: 9.962 (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: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -558.611626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.611626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.003462 (E_RNA) where: Base-Base interactions energy: -372.391 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.597 local terms energy: -186.015326 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -503.521187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.521187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.042387 (E_RNA) where: Base-Base interactions energy: -325.423 where: short stacking energy: -143.523 Base-Backbone interact. energy: -0.100 local terms energy: -178.519905 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -39.027 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: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -447.576819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.576819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.008896 (E_RNA) where: Base-Base interactions energy: -291.094 where: short stacking energy: -132.120 Base-Backbone interact. energy: 0.302 local terms energy: -157.216557 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -24.599 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -417.625972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.625972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.926285 (E_RNA) where: Base-Base interactions energy: -293.707 where: short stacking energy: -110.337 Base-Backbone interact. energy: 3.557 local terms energy: -127.776896 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -432.385816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.385816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.630525 (E_RNA) where: Base-Base interactions energy: -286.689 where: short stacking energy: -129.931 Base-Backbone interact. energy: -0.455 local terms energy: -145.486254 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -318.291938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.291938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.493192 (E_RNA) where: Base-Base interactions energy: -188.514 where: short stacking energy: -85.625 Base-Backbone interact. energy: 0.278 local terms energy: -130.257001 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -674.223215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.223215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.848070 (E_RNA) where: Base-Base interactions energy: -461.424 where: short stacking energy: -200.463 Base-Backbone interact. energy: -0.214 local terms energy: -213.209377 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -57.019 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -653.214467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.214467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.389379 (E_RNA) where: Base-Base interactions energy: -452.416 where: short stacking energy: -195.195 Base-Backbone interact. energy: -0.871 local terms energy: -200.102664 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -632.594359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.594359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.614723 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -183.909 Base-Backbone interact. energy: -1.532 local terms energy: -202.898768 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -49.388 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: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -583.749280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.870367 (E_RNA) where: Base-Base interactions energy: -392.568 where: short stacking energy: -172.543 Base-Backbone interact. energy: -0.979 local terms energy: -190.323499 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -591.116625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.116625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.553019 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -193.551 Base-Backbone interact. energy: -0.025 local terms energy: -194.002319 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -502.552578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.552578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.151521 (E_RNA) where: Base-Base interactions energy: -335.572 where: short stacking energy: -139.375 Base-Backbone interact. energy: -0.427 local terms energy: -167.152661 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -488.030751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.030751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.397213 (E_RNA) where: Base-Base interactions energy: -307.706 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.557 local terms energy: -180.134230 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -39.113 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: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -426.609893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.609893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.930882 (E_RNA) where: Base-Base interactions energy: -282.152 where: short stacking energy: -117.480 Base-Backbone interact. energy: -1.832 local terms energy: -142.946459 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -419.029971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.029971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.348748 (E_RNA) where: Base-Base interactions energy: -275.526 where: short stacking energy: -116.034 Base-Backbone interact. energy: 0.087 local terms energy: -143.909514 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -18.133 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -319.509580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.509580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.560048 (E_RNA) where: Base-Base interactions energy: -191.520 where: short stacking energy: -92.628 Base-Backbone interact. energy: 0.011 local terms energy: -128.051355 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -11.693 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: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -666.513437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.513437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.575070 (E_RNA) where: Base-Base interactions energy: -462.366 where: short stacking energy: -203.828 Base-Backbone interact. energy: -0.210 local terms energy: -204.999416 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -651.001340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.001340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.387357 (E_RNA) where: Base-Base interactions energy: -448.496 where: short stacking energy: -186.830 Base-Backbone interact. energy: 0.028 local terms energy: -202.919105 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -640.535413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.535413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.020695 (E_RNA) where: Base-Base interactions energy: -449.214 where: short stacking energy: -200.737 Base-Backbone interact. energy: 5.065 local terms energy: -196.871770 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -586.544093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.544093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.638379 (E_RNA) where: Base-Base interactions energy: -394.662 where: short stacking energy: -174.435 Base-Backbone interact. energy: 0.496 local terms energy: -192.471685 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -547.834111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.834111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.658188 (E_RNA) where: Base-Base interactions energy: -361.010 where: short stacking energy: -171.469 Base-Backbone interact. energy: 0.180 local terms energy: -196.827997 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -54.195 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -470.888918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.888918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.015171 (E_RNA) where: Base-Base interactions energy: -296.723 where: short stacking energy: -125.158 Base-Backbone interact. energy: -0.622 local terms energy: -173.670247 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -480.703138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.703138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.335772 (E_RNA) where: Base-Base interactions energy: -324.405 where: short stacking energy: -133.625 Base-Backbone interact. energy: -1.185 local terms energy: -155.745732 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -436.721513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.721513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.554338 (E_RNA) where: Base-Base interactions energy: -292.845 where: short stacking energy: -118.791 Base-Backbone interact. energy: -1.151 local terms energy: -143.558062 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -25.948 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: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -397.221072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.221072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.625165 (E_RNA) where: Base-Base interactions energy: -274.434 where: short stacking energy: -124.659 Base-Backbone interact. energy: -0.531 local terms energy: -122.659610 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -375.501703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.501703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.501703 (E_RNA) where: Base-Base interactions energy: -243.220 where: short stacking energy: -103.119 Base-Backbone interact. energy: -0.503 local terms energy: -131.778316 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -23.383 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: 251 Temperature: 0.900000 Total energy: -676.337351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.337351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.549515 (E_RNA) where: Base-Base interactions energy: -475.968 where: short stacking energy: -213.450 Base-Backbone interact. energy: -1.600 local terms energy: -198.980956 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -57.517 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: 251 Temperature: 0.950000 Total energy: -663.238405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.238405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.626708 (E_RNA) where: Base-Base interactions energy: -452.956 where: short stacking energy: -203.057 Base-Backbone interact. energy: -1.368 local terms energy: -209.303445 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -55.416 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -647.121873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.121873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.527443 (E_RNA) where: Base-Base interactions energy: -451.911 where: short stacking energy: -182.464 Base-Backbone interact. energy: 0.492 local terms energy: -196.107806 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -578.418920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.418920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.901106 (E_RNA) where: Base-Base interactions energy: -398.106 where: short stacking energy: -161.126 Base-Backbone interact. energy: -1.683 local terms energy: -179.111923 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -552.760362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.091711 (E_RNA) where: Base-Base interactions energy: -372.429 where: short stacking energy: -180.558 Base-Backbone interact. energy: -0.680 local terms energy: -188.982183 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -55.422 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: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -465.451500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.451500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.055947 (E_RNA) where: Base-Base interactions energy: -308.192 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.492 local terms energy: -157.372267 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -444.631310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.631310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.885702 (E_RNA) where: Base-Base interactions energy: -280.335 where: short stacking energy: -140.513 Base-Backbone interact. energy: 1.053 local terms energy: -165.603745 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -38.027 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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -423.449756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.449756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.002203 (E_RNA) where: Base-Base interactions energy: -277.718 where: short stacking energy: -125.542 Base-Backbone interact. energy: 0.900 local terms energy: -147.184481 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -365.790667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.790667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.949291 (E_RNA) where: Base-Base interactions energy: -238.159 where: short stacking energy: -100.048 Base-Backbone interact. energy: 0.086 local terms energy: -127.876246 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -18.080 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: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -340.774773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.774773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.258292 (E_RNA) where: Base-Base interactions energy: -214.974 where: short stacking energy: -99.495 Base-Backbone interact. energy: -2.824 local terms energy: -123.460363 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -11.604 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -680.952000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.952000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.616411 (E_RNA) where: Base-Base interactions energy: -461.306 where: short stacking energy: -202.801 Base-Backbone interact. energy: -0.358 local terms energy: -219.953058 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -659.701496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.701496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.858997 (E_RNA) where: Base-Base interactions energy: -451.704 where: short stacking energy: -208.313 Base-Backbone interact. energy: 0.871 local terms energy: -209.026142 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -59.706 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -666.968034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.968034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.068933 (E_RNA) where: Base-Base interactions energy: -459.180 where: short stacking energy: -197.695 Base-Backbone interact. energy: -0.912 local terms energy: -206.977119 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -57.354 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -563.590036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.590036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.656354 (E_RNA) where: Base-Base interactions energy: -385.387 where: short stacking energy: -163.123 Base-Backbone interact. energy: -1.652 local terms energy: -176.617360 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -576.391612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.391612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.654311 (E_RNA) where: Base-Base interactions energy: -382.414 where: short stacking energy: -185.534 Base-Backbone interact. energy: 0.567 local terms energy: -204.807659 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 10.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -484.662260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.662260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.958027 (E_RNA) where: Base-Base interactions energy: -322.590 where: short stacking energy: -143.978 Base-Backbone interact. energy: -0.331 local terms energy: -162.036609 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -427.922575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.922575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.314657 (E_RNA) where: Base-Base interactions energy: -252.855 where: short stacking energy: -115.967 Base-Backbone interact. energy: -0.593 local terms energy: -174.866934 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -25.114 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: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -432.040420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.040420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.407536 (E_RNA) where: Base-Base interactions energy: -300.519 where: short stacking energy: -124.305 Base-Backbone interact. energy: -0.587 local terms energy: -131.301584 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -354.184443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.184443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.239972 (E_RNA) where: Base-Base interactions energy: -214.447 where: short stacking energy: -104.147 Base-Backbone interact. energy: -0.859 local terms energy: -138.934844 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -19.511 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: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -324.389340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.389340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.799031 (E_RNA) where: Base-Base interactions energy: -192.717 where: short stacking energy: -98.702 Base-Backbone interact. energy: -1.903 local terms energy: -130.179934 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -21.105 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: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -685.107022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.107022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.433142 (E_RNA) where: Base-Base interactions energy: -493.883 where: short stacking energy: -222.129 Base-Backbone interact. energy: -0.071 local terms energy: -191.479214 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -56.829 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -675.726867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.726867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.726867 (E_RNA) where: Base-Base interactions energy: -467.135 where: short stacking energy: -194.709 Base-Backbone interact. energy: -0.373 local terms energy: -208.218735 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -54.872 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: 253 Temperature: 1.000000 Total energy: -646.789728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.789728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.287776 (E_RNA) where: Base-Base interactions energy: -447.739 where: short stacking energy: -188.846 Base-Backbone interact. energy: 0.599 local terms energy: -200.146872 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -598.899134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.899134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.984894 (E_RNA) where: Base-Base interactions energy: -397.035 where: short stacking energy: -202.850 Base-Backbone interact. energy: 2.471 local terms energy: -214.421599 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -62.330 Dist. restrs. and SS energy: 10.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -549.251228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.251228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.288732 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -168.800 Base-Backbone interact. energy: 0.719 local terms energy: -177.549743 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -39.337 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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -489.358213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.358213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.546558 (E_RNA) where: Base-Base interactions energy: -334.864 where: short stacking energy: -147.291 Base-Backbone interact. energy: -1.165 local terms energy: -153.517396 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -28.146 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: 253 Temperature: 1.200000 Total energy: -471.700249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.700249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.124456 (E_RNA) where: Base-Base interactions energy: -307.351 where: short stacking energy: -141.273 Base-Backbone interact. energy: -0.622 local terms energy: -164.151620 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -436.311085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.311085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.597484 (E_RNA) where: Base-Base interactions energy: -290.826 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.937 local terms energy: -144.834823 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -409.867792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.867792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.945712 (E_RNA) where: Base-Base interactions energy: -236.171 where: short stacking energy: -104.048 Base-Backbone interact. energy: 0.682 local terms energy: -174.456670 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -32.919 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: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -368.591587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.591587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.650821 (E_RNA) where: Base-Base interactions energy: -229.158 where: short stacking energy: -104.244 Base-Backbone interact. energy: -0.413 local terms energy: -139.079642 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -21.973 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: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -680.077988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.077988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.136227 (E_RNA) where: Base-Base interactions energy: -490.620 where: short stacking energy: -206.731 Base-Backbone interact. energy: -0.402 local terms energy: -189.114623 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -49.544 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: 254 Temperature: 0.950000 Total energy: -670.033739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.033739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.209523 (E_RNA) where: Base-Base interactions energy: -456.387 where: short stacking energy: -202.616 Base-Backbone interact. energy: -0.619 local terms energy: -213.203197 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -60.349 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: 254 Temperature: 1.000000 Total energy: -647.512618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.512618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.774524 (E_RNA) where: Base-Base interactions energy: -448.847 where: short stacking energy: -203.053 Base-Backbone interact. energy: -0.512 local terms energy: -198.415605 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -57.288 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -567.828560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.828560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.273379 (E_RNA) where: Base-Base interactions energy: -383.077 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.046 local terms energy: -195.150354 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: 10.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -537.490841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.490841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.715982 (E_RNA) where: Base-Base interactions energy: -358.137 where: short stacking energy: -155.530 Base-Backbone interact. energy: -0.690 local terms energy: -178.888788 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -498.903091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.903091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.387237 (E_RNA) where: Base-Base interactions energy: -332.550 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.587 local terms energy: -166.250009 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -39.361 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: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -441.029628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.029628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.152324 (E_RNA) where: Base-Base interactions energy: -288.420 where: short stacking energy: -122.187 Base-Backbone interact. energy: 0.233 local terms energy: -152.965809 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -27.261 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: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -416.422603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.422603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.456470 (E_RNA) where: Base-Base interactions energy: -277.270 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.038 local terms energy: -139.147868 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -17.032 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: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -381.686807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.686807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.900268 (E_RNA) where: Base-Base interactions energy: -234.125 where: short stacking energy: -107.254 Base-Backbone interact. energy: 3.499 local terms energy: -151.274473 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -24.699 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: 254 Temperature: 1.350000 Total energy: -372.831877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.831877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.049961 (E_RNA) where: Base-Base interactions energy: -232.198 where: short stacking energy: -109.089 Base-Backbone interact. energy: 0.795 local terms energy: -141.647527 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -20.386 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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -656.175665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.175665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.296213 (E_RNA) where: Base-Base interactions energy: -452.121 where: short stacking energy: -189.024 Base-Backbone interact. energy: -1.012 local terms energy: -203.163140 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -52.442 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: 255 Temperature: 0.950000 Total energy: -676.754488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.754488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.143337 (E_RNA) where: Base-Base interactions energy: -471.045 where: short stacking energy: -208.052 Base-Backbone interact. energy: 1.712 local terms energy: -207.809988 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -665.699543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.699543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.867061 (E_RNA) where: Base-Base interactions energy: -452.459 where: short stacking energy: -199.414 Base-Backbone interact. energy: 0.067 local terms energy: -213.475451 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -58.535 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -559.812528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.812528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.077939 (E_RNA) where: Base-Base interactions energy: -378.517 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.151 local terms energy: -181.409889 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -570.254737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.254737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265368 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -180.442 Base-Backbone interact. energy: -0.224 local terms energy: -195.271578 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -56.727 Dist. restrs. and SS energy: 9.011 (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: 255 Temperature: 1.150000 Total energy: -471.437746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.437746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.127209 (E_RNA) where: Base-Base interactions energy: -310.979 where: short stacking energy: -124.885 Base-Backbone interact. energy: -1.066 local terms energy: -160.081903 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -481.905797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.905797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.539232 (E_RNA) where: Base-Base interactions energy: -337.002 where: short stacking energy: -144.068 Base-Backbone interact. energy: -0.432 local terms energy: -145.105384 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -436.741070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.741070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.941112 (E_RNA) where: Base-Base interactions energy: -278.204 where: short stacking energy: -128.286 Base-Backbone interact. energy: -0.588 local terms energy: -158.149027 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -378.438800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.438800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.754576 (E_RNA) where: Base-Base interactions energy: -240.176 where: short stacking energy: -94.112 Base-Backbone interact. energy: -0.849 local terms energy: -137.729487 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -19.910 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: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -357.069134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.069134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.087446 (E_RNA) where: Base-Base interactions energy: -211.960 where: short stacking energy: -107.058 Base-Backbone interact. energy: -0.326 local terms energy: -144.800800 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -23.202 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: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -676.341259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.341259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.678156 (E_RNA) where: Base-Base interactions energy: -474.761 where: short stacking energy: -213.300 Base-Backbone interact. energy: -0.508 local terms energy: -201.409207 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -59.294 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -638.673287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.673287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.846720 (E_RNA) where: Base-Base interactions energy: -447.888 where: short stacking energy: -183.344 Base-Backbone interact. energy: -0.799 local terms energy: -190.159615 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -47.627 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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -653.114298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.114298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.440601 (E_RNA) where: Base-Base interactions energy: -436.473 where: short stacking energy: -198.157 Base-Backbone interact. energy: 0.844 local terms energy: -217.811540 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -54.162 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -559.766176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.195105 (E_RNA) where: Base-Base interactions energy: -380.852 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.872 local terms energy: -178.470828 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -559.400738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.400738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.916868 (E_RNA) where: Base-Base interactions energy: -383.959 where: short stacking energy: -180.830 Base-Backbone interact. energy: -0.582 local terms energy: -185.375861 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 10.516 (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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -466.997594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.997594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.105237 (E_RNA) where: Base-Base interactions energy: -307.284 where: short stacking energy: -121.169 Base-Backbone interact. energy: 0.159 local terms energy: -159.980350 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -27.533 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: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -463.724911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.724911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.780130 (E_RNA) where: Base-Base interactions energy: -314.768 where: short stacking energy: -135.115 Base-Backbone interact. energy: 0.058 local terms energy: -149.070402 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -27.181 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: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -472.282670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.282670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.810910 (E_RNA) where: Base-Base interactions energy: -309.153 where: short stacking energy: -117.291 Base-Backbone interact. energy: 0.091 local terms energy: -163.749106 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -28.580 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: 256 Temperature: 1.300000 Total energy: -359.207945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.207945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.263512 (E_RNA) where: Base-Base interactions energy: -210.427 where: short stacking energy: -94.684 Base-Backbone interact. energy: -0.480 local terms energy: -148.356269 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -16.821 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: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -379.233856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.233856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.512565 (E_RNA) where: Base-Base interactions energy: -224.942 where: short stacking energy: -104.116 Base-Backbone interact. energy: -0.915 local terms energy: -153.655687 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -31.848 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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -679.616446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.616446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.961616 (E_RNA) where: Base-Base interactions energy: -469.208 where: short stacking energy: -203.877 Base-Backbone interact. energy: -0.557 local terms energy: -210.196034 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -56.437 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -671.705841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.705841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.667967 (E_RNA) where: Base-Base interactions energy: -462.644 where: short stacking energy: -213.077 Base-Backbone interact. energy: 0.389 local terms energy: -210.412075 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -62.050 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -626.693559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.693559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.801429 (E_RNA) where: Base-Base interactions energy: -456.577 where: short stacking energy: -194.952 Base-Backbone interact. energy: 0.304 local terms energy: -170.528831 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.042 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: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -577.084593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.084593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631420 (E_RNA) where: Base-Base interactions energy: -388.757 where: short stacking energy: -207.286 Base-Backbone interact. energy: -0.234 local terms energy: -197.640404 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: 9.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -519.555588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.555588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.725954 (E_RNA) where: Base-Base interactions energy: -349.586 where: short stacking energy: -149.837 Base-Backbone interact. energy: -1.086 local terms energy: -169.054125 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -39.478 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: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -494.575091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.575091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.777719 (E_RNA) where: Base-Base interactions energy: -328.640 where: short stacking energy: -133.454 Base-Backbone interact. energy: -1.282 local terms energy: -164.855345 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -431.832108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.832108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.886732 (E_RNA) where: Base-Base interactions energy: -287.493 where: short stacking energy: -116.235 Base-Backbone interact. energy: -1.118 local terms energy: -143.275714 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -22.454 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: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -451.199432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.199432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.713141 (E_RNA) where: Base-Base interactions energy: -301.694 where: short stacking energy: -137.996 Base-Backbone interact. energy: -0.894 local terms energy: -149.124323 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -23.766 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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -355.300035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.300035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.421881 (E_RNA) where: Base-Base interactions energy: -246.585 where: short stacking energy: -110.551 Base-Backbone interact. energy: 0.480 local terms energy: -109.316680 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -17.213 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: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -362.687446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.687446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.241811 (E_RNA) where: Base-Base interactions energy: -220.590 where: short stacking energy: -109.832 Base-Backbone interact. energy: -0.304 local terms energy: -142.348464 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -674.725002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.725002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.032923 (E_RNA) where: Base-Base interactions energy: -453.147 where: short stacking energy: -204.745 Base-Backbone interact. energy: -0.456 local terms energy: -221.429306 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -58.104 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: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -674.662423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.662423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.154424 (E_RNA) where: Base-Base interactions energy: -463.648 where: short stacking energy: -205.814 Base-Backbone interact. energy: -0.446 local terms energy: -211.060052 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -57.301 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: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -617.655894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.655894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.865758 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -171.889 Base-Backbone interact. energy: -1.186 local terms energy: -190.394805 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -44.767 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: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -589.439280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.439280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.167560 (E_RNA) where: Base-Base interactions energy: -401.545 where: short stacking energy: -190.018 Base-Backbone interact. energy: -0.108 local terms energy: -197.514133 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -62.250 Dist. restrs. and SS energy: 9.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -522.854951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.854951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.654151 (E_RNA) where: Base-Base interactions energy: -355.818 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.081 local terms energy: -167.754497 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -506.149405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.149405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.501593 (E_RNA) where: Base-Base interactions energy: -335.707 where: short stacking energy: -157.946 Base-Backbone interact. energy: 0.986 local terms energy: -171.780275 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -41.079 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: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -450.278042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.278042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.882175 (E_RNA) where: Base-Base interactions energy: -303.084 where: short stacking energy: -127.215 Base-Backbone interact. energy: -1.185 local terms energy: -146.613567 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -29.092 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: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -431.793277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.793277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.268715 (E_RNA) where: Base-Base interactions energy: -283.827 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.047 local terms energy: -148.394523 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -443.160932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.160932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.796416 (E_RNA) where: Base-Base interactions energy: -305.227 where: short stacking energy: -123.941 Base-Backbone interact. energy: 0.017 local terms energy: -138.585750 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -348.961238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.961238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.054332 (E_RNA) where: Base-Base interactions energy: -215.584 where: short stacking energy: -102.908 Base-Backbone interact. energy: -0.975 local terms energy: -132.495792 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -2.760 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -675.533127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.533127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.999455 (E_RNA) where: Base-Base interactions energy: -462.401 where: short stacking energy: -215.552 Base-Backbone interact. energy: -0.844 local terms energy: -212.754652 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -59.443 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -671.037101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.037101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.188882 (E_RNA) where: Base-Base interactions energy: -461.584 where: short stacking energy: -211.292 Base-Backbone interact. energy: -0.234 local terms energy: -209.370794 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -61.383 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -605.557748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.557748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.920140 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -175.732 Base-Backbone interact. energy: 0.123 local terms energy: -184.958856 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -591.508547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.346483 (E_RNA) where: Base-Base interactions energy: -404.519 where: short stacking energy: -197.574 Base-Backbone interact. energy: -0.037 local terms energy: -195.790297 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -63.999 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -528.741607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.741607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.102293 (E_RNA) where: Base-Base interactions energy: -363.931 where: short stacking energy: -148.698 Base-Backbone interact. energy: -0.031 local terms energy: -165.140868 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -508.198688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.198688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.634273 (E_RNA) where: Base-Base interactions energy: -322.641 where: short stacking energy: -153.964 Base-Backbone interact. energy: -1.491 local terms energy: -184.502379 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -33.998 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: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -446.339974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.339974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.765972 (E_RNA) where: Base-Base interactions energy: -283.360 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.037 local terms energy: -163.368454 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -462.700269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.700269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.825575 (E_RNA) where: Base-Base interactions energy: -315.010 where: short stacking energy: -143.798 Base-Backbone interact. energy: 0.250 local terms energy: -148.065793 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -28.551 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: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -456.802357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.802357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.204803 (E_RNA) where: Base-Base interactions energy: -299.517 where: short stacking energy: -135.313 Base-Backbone interact. energy: 1.449 local terms energy: -159.136848 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -336.354108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.354108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.989717 (E_RNA) where: Base-Base interactions energy: -229.784 where: short stacking energy: -107.887 Base-Backbone interact. energy: 1.132 local terms energy: -108.337936 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -687.482628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.482628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.225409 (E_RNA) where: Base-Base interactions energy: -472.118 where: short stacking energy: -224.029 Base-Backbone interact. energy: -0.085 local terms energy: -216.022549 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -664.684204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.684204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.862603 (E_RNA) where: Base-Base interactions energy: -447.066 where: short stacking energy: -198.904 Base-Backbone interact. energy: -0.372 local terms energy: -217.424438 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -59.024 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: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -635.639650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.639650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.641594 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -189.117 Base-Backbone interact. energy: -1.201 local terms energy: -193.869543 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -51.067 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -580.188807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.188807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.426842 (E_RNA) where: Base-Base interactions energy: -398.812 where: short stacking energy: -186.893 Base-Backbone interact. energy: -0.335 local terms energy: -190.279534 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -58.826 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -517.527714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.527714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.667631 (E_RNA) where: Base-Base interactions energy: -343.788 where: short stacking energy: -151.761 Base-Backbone interact. energy: -0.244 local terms energy: -173.636338 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -459.479172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.479172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.827887 (E_RNA) where: Base-Base interactions energy: -298.674 where: short stacking energy: -131.677 Base-Backbone interact. energy: -0.860 local terms energy: -160.293833 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -31.840 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: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -467.481298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.481298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.715416 (E_RNA) where: Base-Base interactions energy: -310.294 where: short stacking energy: -129.030 Base-Backbone interact. energy: -1.256 local terms energy: -156.165940 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -425.202812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.202812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.453149 (E_RNA) where: Base-Base interactions energy: -271.252 where: short stacking energy: -115.400 Base-Backbone interact. energy: -0.523 local terms energy: -153.678056 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -353.358242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.358242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.033560 (E_RNA) where: Base-Base interactions energy: -222.206 where: short stacking energy: -107.772 Base-Backbone interact. energy: -2.109 local terms energy: -129.718600 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -408.585934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.585934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.837070 (E_RNA) where: Base-Base interactions energy: -269.385 where: short stacking energy: -130.246 Base-Backbone interact. energy: 0.171 local terms energy: -139.622650 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -688.410439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.410439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.686168 (E_RNA) where: Base-Base interactions energy: -471.740 where: short stacking energy: -212.687 Base-Backbone interact. energy: -0.319 local terms energy: -216.627015 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -657.315000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.315000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.344407 (E_RNA) where: Base-Base interactions energy: -457.188 where: short stacking energy: -197.955 Base-Backbone interact. energy: 0.151 local terms energy: -200.308218 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -647.656597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.656597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.043620 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -199.716 Base-Backbone interact. energy: 0.024 local terms energy: -207.448021 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -580.703548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.703548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.447527 (E_RNA) where: Base-Base interactions energy: -394.785 where: short stacking energy: -193.628 Base-Backbone interact. energy: -0.334 local terms energy: -194.328486 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -55.351 Dist. restrs. and SS energy: 8.744 (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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -520.080313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.080313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.573545 (E_RNA) where: Base-Base interactions energy: -350.730 where: short stacking energy: -141.237 Base-Backbone interact. energy: -2.042 local terms energy: -167.801629 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -455.296309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.296309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.353273 (E_RNA) where: Base-Base interactions energy: -295.772 where: short stacking energy: -126.018 Base-Backbone interact. energy: -1.858 local terms energy: -157.722810 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -431.442836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.442836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.654344 (E_RNA) where: Base-Base interactions energy: -288.106 where: short stacking energy: -106.916 Base-Backbone interact. energy: 0.041 local terms energy: -143.589318 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -22.214 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: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -399.698942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.698942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.907531 (E_RNA) where: Base-Base interactions energy: -243.581 where: short stacking energy: -116.456 Base-Backbone interact. energy: -0.907 local terms energy: -155.419700 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -26.535 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: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -424.563336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.563336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.021946 (E_RNA) where: Base-Base interactions energy: -272.450 where: short stacking energy: -112.852 Base-Backbone interact. energy: -1.034 local terms energy: -151.538448 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -368.101590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.101590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.796718 (E_RNA) where: Base-Base interactions energy: -242.377 where: short stacking energy: -107.290 Base-Backbone interact. energy: -1.992 local terms energy: -124.427886 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -675.757743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.757743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.034657 (E_RNA) where: Base-Base interactions energy: -459.153 where: short stacking energy: -212.312 Base-Backbone interact. energy: -0.094 local terms energy: -216.787147 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -57.401 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -635.672503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.672503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.749850 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -177.722 Base-Backbone interact. energy: -0.997 local terms energy: -199.069150 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -663.051836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.051836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.265248 (E_RNA) where: Base-Base interactions energy: -448.183 where: short stacking energy: -198.202 Base-Backbone interact. energy: 0.156 local terms energy: -215.238598 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -57.015 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: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -575.075791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903363 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -181.610 Base-Backbone interact. energy: -0.191 local terms energy: -207.475185 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: 8.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -519.282772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.282772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.894674 (E_RNA) where: Base-Base interactions energy: -357.390 where: short stacking energy: -147.862 Base-Backbone interact. energy: -1.309 local terms energy: -161.195637 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -525.534036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.534036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.691009 (E_RNA) where: Base-Base interactions energy: -361.922 where: short stacking energy: -151.085 Base-Backbone interact. energy: 3.637 local terms energy: -167.406493 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -34.159 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: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -439.175849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.175849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.435927 (E_RNA) where: Base-Base interactions energy: -287.709 where: short stacking energy: -126.194 Base-Backbone interact. energy: -0.867 local terms energy: -150.860094 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -394.233620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.233620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.282565 (E_RNA) where: Base-Base interactions energy: -252.852 where: short stacking energy: -116.233 Base-Backbone interact. energy: -0.504 local terms energy: -140.926447 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -20.166 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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -401.507657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.507657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.803685 (E_RNA) where: Base-Base interactions energy: -261.740 where: short stacking energy: -105.360 Base-Backbone interact. energy: -1.423 local terms energy: -138.640229 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -346.477092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.477092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.073745 (E_RNA) where: Base-Base interactions energy: -206.301 where: short stacking energy: -98.798 Base-Backbone interact. energy: -0.433 local terms energy: -140.339863 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -677.054314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.054314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.386628 (E_RNA) where: Base-Base interactions energy: -470.959 where: short stacking energy: -214.055 Base-Backbone interact. energy: 1.641 local terms energy: -208.068895 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -57.391 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: 263 Temperature: 0.950000 Total energy: -667.256190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.256190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.491310 (E_RNA) where: Base-Base interactions energy: -468.587 where: short stacking energy: -218.233 Base-Backbone interact. energy: 1.817 local terms energy: -200.721045 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -57.451 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -623.209007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.209007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.220057 (E_RNA) where: Base-Base interactions energy: -432.088 where: short stacking energy: -185.689 Base-Backbone interact. energy: -1.499 local terms energy: -189.632714 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -560.677515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.677515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.147013 (E_RNA) where: Base-Base interactions energy: -364.702 where: short stacking energy: -165.503 Base-Backbone interact. energy: 3.189 local terms energy: -199.634237 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -47.063 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: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -583.997217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.997217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.963671 (E_RNA) where: Base-Base interactions energy: -382.984 where: short stacking energy: -189.488 Base-Backbone interact. energy: -0.244 local terms energy: -209.735856 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -60.649 Dist. restrs. and SS energy: 8.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -530.762124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.762124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.972502 (E_RNA) where: Base-Base interactions energy: -364.237 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.465 local terms energy: -166.270555 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -437.768509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.768509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.959998 (E_RNA) where: Base-Base interactions energy: -298.654 where: short stacking energy: -123.070 Base-Backbone interact. energy: -1.025 local terms energy: -138.281178 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -416.644690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.644690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.312796 (E_RNA) where: Base-Base interactions energy: -268.616 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.703 local terms energy: -147.994075 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -392.164146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.164146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.488742 (E_RNA) where: Base-Base interactions energy: -267.501 where: short stacking energy: -122.411 Base-Backbone interact. energy: -0.471 local terms energy: -124.516415 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -25.262 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: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -356.915269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.915269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.976367 (E_RNA) where: Base-Base interactions energy: -217.997 where: short stacking energy: -93.724 Base-Backbone interact. energy: -0.456 local terms energy: -138.523288 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -680.660840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.660840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.741262 (E_RNA) where: Base-Base interactions energy: -470.557 where: short stacking energy: -215.785 Base-Backbone interact. energy: -0.141 local terms energy: -210.042879 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -58.158 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -668.376242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.376242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.388075 (E_RNA) where: Base-Base interactions energy: -468.491 where: short stacking energy: -200.311 Base-Backbone interact. energy: 0.870 local terms energy: -200.767421 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -58.953 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: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -633.697814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.697814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.029965 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -195.174 Base-Backbone interact. energy: 2.949 local terms energy: -203.117943 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -55.964 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: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -568.897114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.897114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.284577 (E_RNA) where: Base-Base interactions energy: -370.668 where: short stacking energy: -166.104 Base-Backbone interact. energy: 0.966 local terms energy: -200.583068 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -560.787924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.787924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.303852 (E_RNA) where: Base-Base interactions energy: -380.823 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.388 local terms energy: -180.093180 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -38.974 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: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -541.910506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.910506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.002158 (E_RNA) where: Base-Base interactions energy: -355.221 where: short stacking energy: -160.132 Base-Backbone interact. energy: -1.020 local terms energy: -195.760477 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -54.079 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: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -433.710769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.710769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.750720 (E_RNA) where: Base-Base interactions energy: -279.603 where: short stacking energy: -123.293 Base-Backbone interact. energy: 0.225 local terms energy: -154.372333 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -439.707414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.707414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.224086 (E_RNA) where: Base-Base interactions energy: -288.726 where: short stacking energy: -132.802 Base-Backbone interact. energy: -0.653 local terms energy: -150.845904 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -381.692730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.692730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.890847 (E_RNA) where: Base-Base interactions energy: -237.238 where: short stacking energy: -108.707 Base-Backbone interact. energy: 3.656 local terms energy: -148.308788 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -318.322316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.322316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.051302 (E_RNA) where: Base-Base interactions energy: -191.786 where: short stacking energy: -107.341 Base-Backbone interact. energy: -1.539 local terms energy: -130.725483 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -686.183008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.183008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.607867 (E_RNA) where: Base-Base interactions energy: -478.124 where: short stacking energy: -222.122 Base-Backbone interact. energy: -0.528 local terms energy: -207.955087 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -60.039 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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -669.116488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.116488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.597659 (E_RNA) where: Base-Base interactions energy: -470.704 where: short stacking energy: -208.723 Base-Backbone interact. energy: 0.093 local terms energy: -198.986695 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -58.496 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -641.198076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.198076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.507478 (E_RNA) where: Base-Base interactions energy: -439.327 where: short stacking energy: -194.625 Base-Backbone interact. energy: -1.939 local terms energy: -200.241639 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -565.343970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.343970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603648 (E_RNA) where: Base-Base interactions energy: -371.422 where: short stacking energy: -164.382 Base-Backbone interact. energy: -1.006 local terms energy: -193.176055 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -561.756700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.756700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793383 (E_RNA) where: Base-Base interactions energy: -377.798 where: short stacking energy: -164.413 Base-Backbone interact. energy: -1.306 local terms energy: -182.689874 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -43.922 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: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -578.848261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.848261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.156865 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -198.585 Base-Backbone interact. energy: -0.516 local terms energy: -188.597206 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -58.363 Dist. restrs. and SS energy: 10.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -446.472422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.472422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.483732 (E_RNA) where: Base-Base interactions energy: -273.864 where: short stacking energy: -112.894 Base-Backbone interact. energy: -1.562 local terms energy: -171.057647 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -29.727 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: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -428.289323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.289323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.369304 (E_RNA) where: Base-Base interactions energy: -267.641 where: short stacking energy: -114.839 Base-Backbone interact. energy: -0.098 local terms energy: -160.629546 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -357.827203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.827203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.159279 (E_RNA) where: Base-Base interactions energy: -217.008 where: short stacking energy: -99.964 Base-Backbone interact. energy: -0.367 local terms energy: -140.783980 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -331.892631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.892631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.426205 (E_RNA) where: Base-Base interactions energy: -200.316 where: short stacking energy: -101.197 Base-Backbone interact. energy: -0.789 local terms energy: -132.321043 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -694.689960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.689960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.787135 (E_RNA) where: Base-Base interactions energy: -469.395 where: short stacking energy: -211.953 Base-Backbone interact. energy: 0.099 local terms energy: -225.491594 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -57.938 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: 266 Temperature: 0.950000 Total energy: -672.494655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.494655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.599976 (E_RNA) where: Base-Base interactions energy: -464.593 where: short stacking energy: -212.100 Base-Backbone interact. energy: 2.646 local terms energy: -210.653305 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -57.936 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -638.700454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.700454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.793669 (E_RNA) where: Base-Base interactions energy: -452.013 where: short stacking energy: -194.543 Base-Backbone interact. energy: -0.514 local terms energy: -186.266432 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -572.079234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.827385 (E_RNA) where: Base-Base interactions energy: -386.437 where: short stacking energy: -180.272 Base-Backbone interact. energy: 0.064 local terms energy: -186.453994 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -567.842797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.842797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.281852 (E_RNA) where: Base-Base interactions energy: -391.131 where: short stacking energy: -185.903 Base-Backbone interact. energy: -0.077 local terms energy: -187.074443 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -539.030719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.030719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.166670 (E_RNA) where: Base-Base interactions energy: -358.879 where: short stacking energy: -160.436 Base-Backbone interact. energy: -1.073 local terms energy: -179.214389 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -36.348 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -429.882980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.882980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.196894 (E_RNA) where: Base-Base interactions energy: -283.246 where: short stacking energy: -118.167 Base-Backbone interact. energy: -1.284 local terms energy: -145.666813 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -20.082 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: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -368.691787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.691787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.701596 (E_RNA) where: Base-Base interactions energy: -232.464 where: short stacking energy: -101.916 Base-Backbone interact. energy: -0.521 local terms energy: -135.716179 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -14.179 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: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -347.109335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.109335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.127134 (E_RNA) where: Base-Base interactions energy: -214.439 where: short stacking energy: -104.062 Base-Backbone interact. energy: -0.024 local terms energy: -132.664017 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -304.033549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.033549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.090588 (E_RNA) where: Base-Base interactions energy: -191.994 where: short stacking energy: -96.577 Base-Backbone interact. energy: -1.631 local terms energy: -112.465584 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 2.057 (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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -680.745658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.745658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.890603 (E_RNA) where: Base-Base interactions energy: -467.092 where: short stacking energy: -215.232 Base-Backbone interact. energy: -0.322 local terms energy: -213.476696 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -55.492 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: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -662.385013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.385013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.002342 (E_RNA) where: Base-Base interactions energy: -462.303 where: short stacking energy: -211.281 Base-Backbone interact. energy: -0.242 local terms energy: -200.456976 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -52.416 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: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -646.981275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.981275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.072722 (E_RNA) where: Base-Base interactions energy: -449.949 where: short stacking energy: -203.193 Base-Backbone interact. energy: 1.739 local terms energy: -198.863346 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -54.024 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -594.018669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.851748 (E_RNA) where: Base-Base interactions energy: -406.810 where: short stacking energy: -207.575 Base-Backbone interact. energy: -0.007 local terms energy: -198.035106 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -66.386 Dist. restrs. and SS energy: 10.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -546.592985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.592985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.315815 (E_RNA) where: Base-Base interactions energy: -371.397 where: short stacking energy: -169.094 Base-Backbone interact. energy: 0.279 local terms energy: -176.197650 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -449.337138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.337138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.650640 (E_RNA) where: Base-Base interactions energy: -295.688 where: short stacking energy: -156.012 Base-Backbone interact. energy: -1.675 local terms energy: -152.288330 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -31.158 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: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -480.832266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.832266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.143390 (E_RNA) where: Base-Base interactions energy: -328.650 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.496 local terms energy: -151.997296 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -24.680 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: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -347.164088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.164088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.245825 (E_RNA) where: Base-Base interactions energy: -207.473 where: short stacking energy: -94.726 Base-Backbone interact. energy: -2.990 local terms energy: -136.782472 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -367.453012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.453012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.895573 (E_RNA) where: Base-Base interactions energy: -231.635 where: short stacking energy: -110.675 Base-Backbone interact. energy: -0.429 local terms energy: -135.831115 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -323.702808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.702808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.997108 (E_RNA) where: Base-Base interactions energy: -217.827 where: short stacking energy: -108.091 Base-Backbone interact. energy: 1.942 local terms energy: -108.112974 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -676.274498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.274498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.529107 (E_RNA) where: Base-Base interactions energy: -469.054 where: short stacking energy: -209.665 Base-Backbone interact. energy: -0.579 local terms energy: -206.896337 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -669.727691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.727691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.930154 (E_RNA) where: Base-Base interactions energy: -457.989 where: short stacking energy: -211.101 Base-Backbone interact. energy: -0.403 local terms energy: -211.538203 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -58.269 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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -599.617935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.617935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.523840 (E_RNA) where: Base-Base interactions energy: -408.666 where: short stacking energy: -192.805 Base-Backbone interact. energy: 0.697 local terms energy: -201.554797 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -62.012 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: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -629.342796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.342796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.408630 (E_RNA) where: Base-Base interactions energy: -435.843 where: short stacking energy: -179.021 Base-Backbone interact. energy: -0.100 local terms energy: -193.465881 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -552.538442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.538442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.138441 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -164.946 Base-Backbone interact. energy: 0.068 local terms energy: -178.674507 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -451.306105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.306105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.408832 (E_RNA) where: Base-Base interactions energy: -298.550 where: short stacking energy: -121.748 Base-Backbone interact. energy: -1.143 local terms energy: -151.715235 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -494.941101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.941101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.981354 (E_RNA) where: Base-Base interactions energy: -331.311 where: short stacking energy: -148.786 Base-Backbone interact. energy: 0.807 local terms energy: -164.476701 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -341.094393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.094393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.667261 (E_RNA) where: Base-Base interactions energy: -200.183 where: short stacking energy: -108.208 Base-Backbone interact. energy: -0.762 local terms energy: -140.722404 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -19.294 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: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -383.838643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.838643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.013237 (E_RNA) where: Base-Base interactions energy: -236.808 where: short stacking energy: -90.355 Base-Backbone interact. energy: 0.015 local terms energy: -147.220397 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -14.216 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: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -334.418146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.418146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.627228 (E_RNA) where: Base-Base interactions energy: -193.225 where: short stacking energy: -101.074 Base-Backbone interact. energy: 1.044 local terms energy: -142.446499 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -19.354 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: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -683.033252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.033252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.590359 (E_RNA) where: Base-Base interactions energy: -469.648 where: short stacking energy: -212.327 Base-Backbone interact. energy: -0.424 local terms energy: -213.517778 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -56.834 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -667.665609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.665609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.792268 (E_RNA) where: Base-Base interactions energy: -464.661 where: short stacking energy: -206.704 Base-Backbone interact. energy: 0.018 local terms energy: -203.149108 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -57.529 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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -618.305061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.305061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.114016 (E_RNA) where: Base-Base interactions energy: -413.143 where: short stacking energy: -194.798 Base-Backbone interact. energy: -0.212 local terms energy: -213.759605 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -61.289 Dist. restrs. and SS energy: 8.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -619.843569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.843569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.875661 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -175.287 Base-Backbone interact. energy: -0.021 local terms energy: -188.573462 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -532.836223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.836223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.199012 (E_RNA) where: Base-Base interactions energy: -369.058 where: short stacking energy: -167.484 Base-Backbone interact. energy: 0.530 local terms energy: -164.670714 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -542.564893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.564893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.207904 (E_RNA) where: Base-Base interactions energy: -364.559 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.638 local terms energy: -178.010506 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -456.890258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.890258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.127515 (E_RNA) where: Base-Base interactions energy: -308.085 where: short stacking energy: -120.192 Base-Backbone interact. energy: 0.248 local terms energy: -149.290085 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -394.367437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.367437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.442634 (E_RNA) where: Base-Base interactions energy: -247.567 where: short stacking energy: -105.543 Base-Backbone interact. energy: -1.536 local terms energy: -145.340196 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -17.617 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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -340.448433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.448433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.553473 (E_RNA) where: Base-Base interactions energy: -212.109 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.343 local terms energy: -128.101319 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -332.855309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.855309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.451450 (E_RNA) where: Base-Base interactions energy: -197.986 where: short stacking energy: -103.143 Base-Backbone interact. energy: -0.464 local terms energy: -135.001830 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -685.294979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.294979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.367192 (E_RNA) where: Base-Base interactions energy: -473.445 where: short stacking energy: -219.114 Base-Backbone interact. energy: -0.303 local terms energy: -211.619672 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -60.370 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: 270 Temperature: 0.950000 Total energy: -681.286032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.286032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.353579 (E_RNA) where: Base-Base interactions energy: -465.627 where: short stacking energy: -202.630 Base-Backbone interact. energy: -0.295 local terms energy: -215.431525 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -55.940 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: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -639.765020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.765020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.069898 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -199.677 Base-Backbone interact. energy: -0.448 local terms energy: -201.171573 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -55.051 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -604.417444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.417444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.492263 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -196.627 Base-Backbone interact. energy: -0.381 local terms energy: -200.300719 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: 10.075 (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: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -512.724079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.724079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.871487 (E_RNA) where: Base-Base interactions energy: -332.112 where: short stacking energy: -148.906 Base-Backbone interact. energy: -1.077 local terms energy: -179.683382 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -36.978 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: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -508.794992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.794992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.897680 (E_RNA) where: Base-Base interactions energy: -337.925 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.851 local terms energy: -170.121048 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -441.534560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.534560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.600406 (E_RNA) where: Base-Base interactions energy: -265.718 where: short stacking energy: -122.243 Base-Backbone interact. energy: -1.457 local terms energy: -174.426055 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -423.522428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.522428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.723455 (E_RNA) where: Base-Base interactions energy: -301.650 where: short stacking energy: -134.481 Base-Backbone interact. energy: 0.162 local terms energy: -122.235209 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -17.728 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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -345.474516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.474516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.606941 (E_RNA) where: Base-Base interactions energy: -209.864 where: short stacking energy: -109.982 Base-Backbone interact. energy: -0.473 local terms energy: -135.270290 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -20.446 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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -332.919895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.919895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.521034 (E_RNA) where: Base-Base interactions energy: -199.407 where: short stacking energy: -82.451 Base-Backbone interact. energy: -0.382 local terms energy: -133.731909 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -682.481954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.481954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.492539 (E_RNA) where: Base-Base interactions energy: -465.865 where: short stacking energy: -214.047 Base-Backbone interact. energy: -0.583 local terms energy: -216.044129 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -59.866 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -668.648516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.648516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.946445 (E_RNA) where: Base-Base interactions energy: -460.919 where: short stacking energy: -210.495 Base-Backbone interact. energy: -0.213 local terms energy: -207.814507 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -61.181 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: 271 Temperature: 1.000000 Total energy: -629.395820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.395820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.592587 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -192.959 Base-Backbone interact. energy: -0.609 local terms energy: -196.880981 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -56.093 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: 271 Temperature: 1.050000 Total energy: -602.261175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.261175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.231343 (E_RNA) where: Base-Base interactions energy: -407.666 where: short stacking energy: -200.704 Base-Backbone interact. energy: -0.394 local terms energy: -204.171771 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -63.660 Dist. restrs. and SS energy: 9.970 (S_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: 271 Temperature: 1.100000 Total energy: -574.147963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174317 (E_RNA) where: Base-Base interactions energy: -383.357 where: short stacking energy: -179.072 Base-Backbone interact. energy: -1.316 local terms energy: -189.501067 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -49.878 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: 271 Temperature: 1.150000 Total energy: -508.396851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.396851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.497750 (E_RNA) where: Base-Base interactions energy: -345.595 where: short stacking energy: -152.228 Base-Backbone interact. energy: 2.144 local terms energy: -165.046889 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -441.928263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.928263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.151290 (E_RNA) where: Base-Base interactions energy: -287.056 where: short stacking energy: -130.971 Base-Backbone interact. energy: -0.989 local terms energy: -154.106651 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -359.035129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.035129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.477438 (E_RNA) where: Base-Base interactions energy: -233.445 where: short stacking energy: -108.139 Base-Backbone interact. energy: 0.288 local terms energy: -126.320642 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -351.349560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.349560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.453370 (E_RNA) where: Base-Base interactions energy: -212.575 where: short stacking energy: -103.920 Base-Backbone interact. energy: -0.354 local terms energy: -138.524331 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -23.110 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: 271 Temperature: 1.350000 Total energy: -333.925571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.925571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.223464 (E_RNA) where: Base-Base interactions energy: -207.298 where: short stacking energy: -95.382 Base-Backbone interact. energy: -0.092 local terms energy: -126.833389 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -686.052677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.052677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.725450 (E_RNA) where: Base-Base interactions energy: -468.198 where: short stacking energy: -215.719 Base-Backbone interact. energy: -0.961 local terms energy: -217.565882 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -62.192 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: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -674.634739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.634739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.838240 (E_RNA) where: Base-Base interactions energy: -465.654 where: short stacking energy: -217.734 Base-Backbone interact. energy: -0.593 local terms energy: -208.590968 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -63.669 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -606.097995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.097995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.181528 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -195.550 Base-Backbone interact. energy: 0.504 local terms energy: -205.935744 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -60.448 Dist. restrs. and SS energy: 10.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -597.508410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.508410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.624109 (E_RNA) where: Base-Base interactions energy: -411.846 where: short stacking energy: -175.665 Base-Backbone interact. energy: -0.878 local terms energy: -184.899834 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -556.664092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.664092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.880752 (E_RNA) where: Base-Base interactions energy: -389.192 where: short stacking energy: -174.209 Base-Backbone interact. energy: 4.906 local terms energy: -172.594678 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -508.263648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.263648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.454070 (E_RNA) where: Base-Base interactions energy: -335.875 where: short stacking energy: -143.450 Base-Backbone interact. energy: 0.943 local terms energy: -173.522722 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -458.157234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.157234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.246792 (E_RNA) where: Base-Base interactions energy: -302.290 where: short stacking energy: -115.075 Base-Backbone interact. energy: 0.424 local terms energy: -156.380219 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -25.487 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: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -367.787573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.787573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.981439 (E_RNA) where: Base-Base interactions energy: -227.854 where: short stacking energy: -111.684 Base-Backbone interact. energy: -1.095 local terms energy: -139.032448 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -18.529 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: 272 Temperature: 1.300000 Total energy: -369.459309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.459309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.854935 (E_RNA) where: Base-Base interactions energy: -223.439 where: short stacking energy: -113.274 Base-Backbone interact. energy: 0.845 local terms energy: -147.260215 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -16.329 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: 272 Temperature: 1.350000 Total energy: -338.633172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.633172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.670156 (E_RNA) where: Base-Base interactions energy: -213.292 where: short stacking energy: -100.468 Base-Backbone interact. energy: -0.164 local terms energy: -125.213894 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -12.286 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: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -693.768385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.768385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.491207 (E_RNA) where: Base-Base interactions energy: -479.184 where: short stacking energy: -210.723 Base-Backbone interact. energy: -0.338 local terms energy: -214.969290 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -667.330444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.330444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.709111 (E_RNA) where: Base-Base interactions energy: -457.734 where: short stacking energy: -201.802 Base-Backbone interact. energy: -0.544 local terms energy: -209.431755 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -598.207391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.207391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.479947 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -200.032 Base-Backbone interact. energy: -0.768 local terms energy: -194.702238 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -59.674 Dist. restrs. and SS energy: 9.273 (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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -620.312826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.312826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.325632 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -189.236 Base-Backbone interact. energy: 2.122 local terms energy: -193.573551 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -52.618 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: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -545.590781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.975465 (E_RNA) where: Base-Base interactions energy: -357.703 where: short stacking energy: -158.202 Base-Backbone interact. energy: -1.203 local terms energy: -187.069951 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -506.117933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.117933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.675646 (E_RNA) where: Base-Base interactions energy: -346.508 where: short stacking energy: -152.487 Base-Backbone interact. energy: -1.315 local terms energy: -158.853410 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -33.600 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -448.442522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.442522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.443861 (E_RNA) where: Base-Base interactions energy: -290.732 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.024 local terms energy: -157.687987 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -19.004 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: 273 Temperature: 1.250000 Total energy: -384.131117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.131117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.186943 (E_RNA) where: Base-Base interactions energy: -234.752 where: short stacking energy: -119.065 Base-Backbone interact. energy: -0.650 local terms energy: -148.784578 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -335.504542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.504542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.579076 (E_RNA) where: Base-Base interactions energy: -200.023 where: short stacking energy: -95.631 Base-Backbone interact. energy: 0.260 local terms energy: -135.815831 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -4.643 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: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -336.542067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.542067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.736829 (E_RNA) where: Base-Base interactions energy: -189.423 where: short stacking energy: -93.888 Base-Backbone interact. energy: -0.475 local terms energy: -146.839593 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -10.917 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: 274 Temperature: 0.900000 Total energy: -674.793788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.793788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.272709 (E_RNA) where: Base-Base interactions energy: -474.052 where: short stacking energy: -217.605 Base-Backbone interact. energy: 0.994 local terms energy: -202.214796 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -59.230 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -684.892143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.892143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.166818 (E_RNA) where: Base-Base interactions energy: -463.946 where: short stacking energy: -200.466 Base-Backbone interact. energy: -0.604 local terms energy: -220.616834 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -54.778 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: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -623.392414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.392414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.422832 (E_RNA) where: Base-Base interactions energy: -426.955 where: short stacking energy: -183.152 Base-Backbone interact. energy: -0.331 local terms energy: -196.136289 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -49.755 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: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -592.751885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.751885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.318528 (E_RNA) where: Base-Base interactions energy: -396.931 where: short stacking energy: -194.229 Base-Backbone interact. energy: -1.081 local terms energy: -203.306162 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 8.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -543.364696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.364696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.570537 (E_RNA) where: Base-Base interactions energy: -366.310 where: short stacking energy: -161.681 Base-Backbone interact. energy: -2.161 local terms energy: -175.100304 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -494.325386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.325386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.648716 (E_RNA) where: Base-Base interactions energy: -322.058 where: short stacking energy: -139.025 Base-Backbone interact. energy: -1.456 local terms energy: -172.134424 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -469.213944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.213944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.755849 (E_RNA) where: Base-Base interactions energy: -305.569 where: short stacking energy: -137.746 Base-Backbone interact. energy: -0.434 local terms energy: -163.753073 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -28.023 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: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -382.907095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.907095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.993349 (E_RNA) where: Base-Base interactions energy: -250.044 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.295 local terms energy: -132.654813 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -366.295901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.295901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.747774 (E_RNA) where: Base-Base interactions energy: -232.532 where: short stacking energy: -108.285 Base-Backbone interact. energy: -0.060 local terms energy: -134.155692 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -327.108050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.108050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.664039 (E_RNA) where: Base-Base interactions energy: -196.168 where: short stacking energy: -95.500 Base-Backbone interact. energy: -0.699 local terms energy: -130.796856 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -13.678 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: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -683.329878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.329878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.465938 (E_RNA) where: Base-Base interactions energy: -476.139 where: short stacking energy: -214.782 Base-Backbone interact. energy: -0.403 local terms energy: -207.923612 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -56.127 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -673.205174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.205174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.624546 (E_RNA) where: Base-Base interactions energy: -458.980 where: short stacking energy: -207.202 Base-Backbone interact. energy: -0.104 local terms energy: -214.541408 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -634.515791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.515791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.651513 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -184.572 Base-Backbone interact. energy: -0.339 local terms energy: -198.568968 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -49.682 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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -585.978223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.978223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.715142 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -188.206 Base-Backbone interact. energy: -0.235 local terms energy: -199.170976 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -57.192 Dist. restrs. and SS energy: 10.737 (S_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: 275 Temperature: 1.100000 Total energy: -535.045237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.045237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.239745 (E_RNA) where: Base-Base interactions energy: -348.678 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.644 local terms energy: -185.917294 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -41.324 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: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -532.616899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.616899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.791363 (E_RNA) where: Base-Base interactions energy: -358.169 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.260 local terms energy: -174.362417 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -463.640171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.640171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.662637 (E_RNA) where: Base-Base interactions energy: -319.598 where: short stacking energy: -142.834 Base-Backbone interact. energy: 3.593 local terms energy: -147.657758 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -378.207809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.207809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.427697 (E_RNA) where: Base-Base interactions energy: -232.729 where: short stacking energy: -128.278 Base-Backbone interact. energy: 0.599 local terms energy: -146.297091 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -420.487022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.487022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.047994 (E_RNA) where: Base-Base interactions energy: -286.293 where: short stacking energy: -138.549 Base-Backbone interact. energy: 0.908 local terms energy: -135.663584 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -29.919 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -354.793680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.793680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.975018 (E_RNA) where: Base-Base interactions energy: -222.742 where: short stacking energy: -108.300 Base-Backbone interact. energy: 2.129 local terms energy: -134.362026 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -12.890 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: 276 Temperature: 0.900000 Total energy: -688.213746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.213746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.921860 (E_RNA) where: Base-Base interactions energy: -468.230 where: short stacking energy: -201.471 Base-Backbone interact. energy: -0.842 local terms energy: -219.849523 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -55.689 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: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -680.170545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.170545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.522330 (E_RNA) where: Base-Base interactions energy: -476.979 where: short stacking energy: -219.581 Base-Backbone interact. energy: -0.495 local terms energy: -203.048452 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -60.407 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -631.652015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.652015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.910449 (E_RNA) where: Base-Base interactions energy: -434.989 where: short stacking energy: -183.682 Base-Backbone interact. energy: -1.055 local terms energy: -195.866836 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -49.740 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: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -592.357937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.357937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553435 (E_RNA) where: Base-Base interactions energy: -400.174 where: short stacking energy: -193.645 Base-Backbone interact. energy: -0.243 local terms energy: -201.136987 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -60.282 Dist. restrs. and SS energy: 9.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -548.922148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.922148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.123423 (E_RNA) where: Base-Base interactions energy: -356.299 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.515 local terms energy: -192.309453 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -536.460612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.460612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.914630 (E_RNA) where: Base-Base interactions energy: -349.315 where: short stacking energy: -146.319 Base-Backbone interact. energy: -1.549 local terms energy: -186.050503 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -36.137 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: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -448.046451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.046451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.132419 (E_RNA) where: Base-Base interactions energy: -298.488 where: short stacking energy: -120.450 Base-Backbone interact. energy: -0.997 local terms energy: -148.647713 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -364.078227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.078227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.334586 (E_RNA) where: Base-Base interactions energy: -235.844 where: short stacking energy: -115.942 Base-Backbone interact. energy: 0.662 local terms energy: -129.152695 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -378.070536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.070536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.098677 (E_RNA) where: Base-Base interactions energy: -237.567 where: short stacking energy: -112.147 Base-Backbone interact. energy: 0.726 local terms energy: -141.257134 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -21.146 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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -321.764796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.764796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.235421 (E_RNA) where: Base-Base interactions energy: -190.919 where: short stacking energy: -91.288 Base-Backbone interact. energy: -0.876 local terms energy: -130.440683 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -688.796969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.796969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.981133 (E_RNA) where: Base-Base interactions energy: -478.167 where: short stacking energy: -209.148 Base-Backbone interact. energy: -0.646 local terms energy: -210.167652 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -54.052 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: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -682.115055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.115055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.830275 (E_RNA) where: Base-Base interactions energy: -472.989 where: short stacking energy: -214.010 Base-Backbone interact. energy: -0.776 local terms energy: -209.064547 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -60.079 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -650.125517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.125517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.539582 (E_RNA) where: Base-Base interactions energy: -449.276 where: short stacking energy: -192.790 Base-Backbone interact. energy: -1.125 local terms energy: -200.139220 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -589.276034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.276034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.166901 (E_RNA) where: Base-Base interactions energy: -402.946 where: short stacking energy: -188.984 Base-Backbone interact. energy: -0.299 local terms energy: -195.921978 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: 9.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -529.524879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.524879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.751884 (E_RNA) where: Base-Base interactions energy: -360.510 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.311 local terms energy: -168.931025 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -37.782 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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -573.258462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.258462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.377207 (E_RNA) where: Base-Base interactions energy: -370.900 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.052 local terms energy: -202.424385 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -453.439911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.439911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.684633 (E_RNA) where: Base-Base interactions energy: -292.767 where: short stacking energy: -133.733 Base-Backbone interact. energy: -2.112 local terms energy: -158.805792 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -21.032 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: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -389.883753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.883753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.222170 (E_RNA) where: Base-Base interactions energy: -256.283 where: short stacking energy: -107.313 Base-Backbone interact. energy: 0.077 local terms energy: -134.016640 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -370.995533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.995533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.386626 (E_RNA) where: Base-Base interactions energy: -222.576 where: short stacking energy: -101.037 Base-Backbone interact. energy: -1.225 local terms energy: -147.586153 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -335.018923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.018923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.541112 (E_RNA) where: Base-Base interactions energy: -212.800 where: short stacking energy: -108.053 Base-Backbone interact. energy: 0.360 local terms energy: -123.101657 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -681.600002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.600002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.838928 (E_RNA) where: Base-Base interactions energy: -469.167 where: short stacking energy: -210.155 Base-Backbone interact. energy: -0.564 local terms energy: -212.107538 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -63.213 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -671.490266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.490266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.143133 (E_RNA) where: Base-Base interactions energy: -471.414 where: short stacking energy: -216.425 Base-Backbone interact. energy: -0.450 local terms energy: -200.279685 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -59.347 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: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -650.996410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.996410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.482841 (E_RNA) where: Base-Base interactions energy: -438.911 where: short stacking energy: -182.810 Base-Backbone interact. energy: -1.550 local terms energy: -211.021675 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -593.262086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.262086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.060496 (E_RNA) where: Base-Base interactions energy: -400.161 where: short stacking energy: -196.068 Base-Backbone interact. energy: -0.100 local terms energy: -202.800230 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -60.297 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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -576.418791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.418791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.964139 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -179.180 Base-Backbone interact. energy: 0.656 local terms energy: -188.979840 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -46.769 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: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -529.859217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.859217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.984586 (E_RNA) where: Base-Base interactions energy: -361.089 where: short stacking energy: -156.563 Base-Backbone interact. energy: 1.453 local terms energy: -170.348706 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -41.992 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: 278 Temperature: 1.200000 Total energy: -454.446032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.446032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.922006 (E_RNA) where: Base-Base interactions energy: -300.566 where: short stacking energy: -130.074 Base-Backbone interact. energy: 2.786 local terms energy: -157.142377 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -368.937843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.937843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.093042 (E_RNA) where: Base-Base interactions energy: -228.798 where: short stacking energy: -126.677 Base-Backbone interact. energy: -1.019 local terms energy: -139.276663 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -26.180 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: 278 Temperature: 1.300000 Total energy: -364.174389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.174389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.558579 (E_RNA) where: Base-Base interactions energy: -230.970 where: short stacking energy: -108.065 Base-Backbone interact. energy: -0.171 local terms energy: -134.417793 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -349.626932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.626932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.854231 (E_RNA) where: Base-Base interactions energy: -218.375 where: short stacking energy: -105.118 Base-Backbone interact. energy: 1.460 local terms energy: -132.938831 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -17.531 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: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -688.280519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.280519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.713671 (E_RNA) where: Base-Base interactions energy: -472.682 where: short stacking energy: -211.961 Base-Backbone interact. energy: -0.388 local terms energy: -215.643785 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -56.758 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: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -645.877744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.877744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.890066 (E_RNA) where: Base-Base interactions energy: -442.282 where: short stacking energy: -177.513 Base-Backbone interact. energy: 0.289 local terms energy: -203.897682 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -51.841 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: 279 Temperature: 1.000000 Total energy: -666.589019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.589019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.242572 (E_RNA) where: Base-Base interactions energy: -450.021 where: short stacking energy: -198.494 Base-Backbone interact. energy: -0.562 local terms energy: -216.659243 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -58.576 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: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -601.421237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.421237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.071091 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -199.506 Base-Backbone interact. energy: -1.266 local terms energy: -208.148535 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -63.908 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: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -584.585397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.768986 (E_RNA) where: Base-Base interactions energy: -409.665 where: short stacking energy: -186.116 Base-Backbone interact. energy: -0.569 local terms energy: -174.535155 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -47.398 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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -512.288876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.288876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.872061 (E_RNA) where: Base-Base interactions energy: -334.888 where: short stacking energy: -153.901 Base-Backbone interact. energy: -0.755 local terms energy: -177.229704 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -36.939 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -444.609577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.609577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.846991 (E_RNA) where: Base-Base interactions energy: -291.747 where: short stacking energy: -112.021 Base-Backbone interact. energy: -0.137 local terms energy: -152.963291 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -400.289072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.289072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.042329 (E_RNA) where: Base-Base interactions energy: -222.720 where: short stacking energy: -98.763 Base-Backbone interact. energy: -3.397 local terms energy: -174.925372 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -360.777598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.777598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.961959 (E_RNA) where: Base-Base interactions energy: -214.806 where: short stacking energy: -102.791 Base-Backbone interact. energy: -1.548 local terms energy: -144.608006 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -21.428 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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -337.757362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.757362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.095921 (E_RNA) where: Base-Base interactions energy: -208.969 where: short stacking energy: -101.559 Base-Backbone interact. energy: -0.214 local terms energy: -128.912603 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -17.275 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: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -686.437341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.437341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.775572 (E_RNA) where: Base-Base interactions energy: -467.487 where: short stacking energy: -217.807 Base-Backbone interact. energy: -1.380 local terms energy: -217.908962 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -62.109 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: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -646.771812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.771812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.835293 (E_RNA) where: Base-Base interactions energy: -449.920 where: short stacking energy: -189.647 Base-Backbone interact. energy: -1.330 local terms energy: -195.585390 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -661.450405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.450405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.328419 (E_RNA) where: Base-Base interactions energy: -454.895 where: short stacking energy: -208.633 Base-Backbone interact. energy: -1.206 local terms energy: -206.227144 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -60.592 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: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -612.548247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.548247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.203759 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -201.610 Base-Backbone interact. energy: -0.234 local terms energy: -210.928637 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -63.853 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: 280 Temperature: 1.100000 Total energy: -563.641920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.641920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.893849 (E_RNA) where: Base-Base interactions energy: -377.993 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.894 local terms energy: -185.007650 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -501.160322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.160322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.315863 (E_RNA) where: Base-Base interactions energy: -344.557 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.591 local terms energy: -156.167672 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -395.932550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.932550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.581493 (E_RNA) where: Base-Base interactions energy: -255.090 where: short stacking energy: -120.869 Base-Backbone interact. energy: -0.960 local terms energy: -140.531251 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -26.573 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -412.271131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.271131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.777108 (E_RNA) where: Base-Base interactions energy: -264.942 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.775 local terms energy: -147.059549 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -348.404306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.404306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.702010 (E_RNA) where: Base-Base interactions energy: -206.312 where: short stacking energy: -93.868 Base-Backbone interact. energy: -1.792 local terms energy: -140.598175 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -341.824043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.824043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.205693 (E_RNA) where: Base-Base interactions energy: -219.396 where: short stacking energy: -114.419 Base-Backbone interact. energy: 0.783 local terms energy: -123.592022 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -21.823 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: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -673.471682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.471682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.632954 (E_RNA) where: Base-Base interactions energy: -470.220 where: short stacking energy: -211.373 Base-Backbone interact. energy: -0.709 local terms energy: -202.703380 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -668.276611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.276611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.839106 (E_RNA) where: Base-Base interactions energy: -449.769 where: short stacking energy: -200.222 Base-Backbone interact. energy: -0.474 local terms energy: -218.596535 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -61.439 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: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -643.054461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.054461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.376486 (E_RNA) where: Base-Base interactions energy: -460.102 where: short stacking energy: -191.960 Base-Backbone interact. energy: 1.489 local terms energy: -184.763417 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -550.822071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.822071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.830022 (E_RNA) where: Base-Base interactions energy: -374.292 where: short stacking energy: -174.691 Base-Backbone interact. energy: -1.072 local terms energy: -175.466323 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -42.613 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: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -593.035881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.035881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.327199 (E_RNA) where: Base-Base interactions energy: -402.454 where: short stacking energy: -182.974 Base-Backbone interact. energy: 0.931 local terms energy: -200.804290 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -61.493 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: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -522.567697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.567697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.866948 (E_RNA) where: Base-Base interactions energy: -357.856 where: short stacking energy: -145.795 Base-Backbone interact. energy: 1.077 local terms energy: -166.087699 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -30.784 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: 281 Temperature: 1.200000 Total energy: -415.063644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.063644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.515789 (E_RNA) where: Base-Base interactions energy: -255.053 where: short stacking energy: -122.128 Base-Backbone interact. energy: 2.203 local terms energy: -162.665659 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -35.869 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -454.434332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.434332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.659768 (E_RNA) where: Base-Base interactions energy: -319.252 where: short stacking energy: -129.297 Base-Backbone interact. energy: -0.821 local terms energy: -134.587076 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -366.701527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.701527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.530524 (E_RNA) where: Base-Base interactions energy: -236.712 where: short stacking energy: -94.808 Base-Backbone interact. energy: 0.728 local terms energy: -131.546698 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -339.746493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.746493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.403126 (E_RNA) where: Base-Base interactions energy: -202.112 where: short stacking energy: -96.413 Base-Backbone interact. energy: -1.101 local terms energy: -137.190063 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -682.436641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.436641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.968093 (E_RNA) where: Base-Base interactions energy: -464.802 where: short stacking energy: -212.827 Base-Backbone interact. energy: -1.281 local terms energy: -216.885272 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -64.855 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: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -664.662877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.662877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.685943 (E_RNA) where: Base-Base interactions energy: -455.826 where: short stacking energy: -210.073 Base-Backbone interact. energy: -0.565 local terms energy: -209.294813 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -58.915 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -643.964800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.964800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.973655 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -185.124 Base-Backbone interact. energy: 0.865 local terms energy: -204.934730 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -569.862700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.862700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.133815 (E_RNA) where: Base-Base interactions energy: -389.221 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.819 local terms energy: -180.094098 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -586.847106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.457245 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -194.934 Base-Backbone interact. energy: -0.274 local terms energy: -182.209575 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -551.818985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.818985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.021678 (E_RNA) where: Base-Base interactions energy: -371.447 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.811 local terms energy: -179.763563 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -457.372701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.372701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.766549 (E_RNA) where: Base-Base interactions energy: -283.063 where: short stacking energy: -136.220 Base-Backbone interact. energy: 0.276 local terms energy: -174.978899 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -426.510943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.510943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.075024 (E_RNA) where: Base-Base interactions energy: -291.222 where: short stacking energy: -122.475 Base-Backbone interact. energy: -0.143 local terms energy: -135.710882 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -350.914540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.914540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.571693 (E_RNA) where: Base-Base interactions energy: -215.587 where: short stacking energy: -88.344 Base-Backbone interact. energy: -0.833 local terms energy: -135.151000 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -14.512 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -331.522152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.522152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.612676 (E_RNA) where: Base-Base interactions energy: -212.122 where: short stacking energy: -84.214 Base-Backbone interact. energy: -0.349 local terms energy: -119.141430 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -685.904205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.904205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.970840 (E_RNA) where: Base-Base interactions energy: -478.564 where: short stacking energy: -213.702 Base-Backbone interact. energy: -0.831 local terms energy: -207.575244 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -666.955832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.955832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.596123 (E_RNA) where: Base-Base interactions energy: -459.702 where: short stacking energy: -209.496 Base-Backbone interact. energy: -0.863 local terms energy: -207.030981 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -58.739 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -649.536021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.536021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.786777 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -190.578 Base-Backbone interact. energy: -0.694 local terms energy: -211.537100 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -57.711 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -599.365754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.365754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.004891 (E_RNA) where: Base-Base interactions energy: -402.470 where: short stacking energy: -191.079 Base-Backbone interact. energy: -0.688 local terms energy: -205.847284 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -60.278 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -560.790971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.790971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.858167 (E_RNA) where: Base-Base interactions energy: -374.376 where: short stacking energy: -173.038 Base-Backbone interact. energy: -0.320 local terms energy: -186.161297 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -530.401422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.401422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.621049 (E_RNA) where: Base-Base interactions energy: -352.243 where: short stacking energy: -148.832 Base-Backbone interact. energy: -1.255 local terms energy: -177.123560 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -39.439 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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -425.743417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.743417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.867079 (E_RNA) where: Base-Base interactions energy: -270.524 where: short stacking energy: -118.619 Base-Backbone interact. energy: -0.798 local terms energy: -154.544878 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -393.666392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.666392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.073222 (E_RNA) where: Base-Base interactions energy: -244.464 where: short stacking energy: -91.731 Base-Backbone interact. energy: -0.765 local terms energy: -148.844016 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -15.370 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: 283 Temperature: 1.300000 Total energy: -345.593775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.593775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.657187 (E_RNA) where: Base-Base interactions energy: -214.262 where: short stacking energy: -92.219 Base-Backbone interact. energy: 2.351 local terms energy: -133.746173 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -341.161001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.161001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.274185 (E_RNA) where: Base-Base interactions energy: -202.596 where: short stacking energy: -90.568 Base-Backbone interact. energy: 0.435 local terms energy: -139.112357 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -14.670 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: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -688.348213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.348213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.968343 (E_RNA) where: Base-Base interactions energy: -475.605 where: short stacking energy: -222.830 Base-Backbone interact. energy: 0.181 local terms energy: -213.544446 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -63.051 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: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -658.084907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.084907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.614845 (E_RNA) where: Base-Base interactions energy: -461.771 where: short stacking energy: -204.903 Base-Backbone interact. energy: -1.158 local terms energy: -195.686500 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -653.288040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.288040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.473695 (E_RNA) where: Base-Base interactions energy: -450.521 where: short stacking energy: -190.766 Base-Backbone interact. energy: 1.494 local terms energy: -204.447236 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -602.338235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.338235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.265737 (E_RNA) where: Base-Base interactions energy: -402.852 where: short stacking energy: -192.927 Base-Backbone interact. energy: 0.166 local terms energy: -209.579765 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -57.482 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: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -548.183357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.371856 (E_RNA) where: Base-Base interactions energy: -369.015 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.960 local terms energy: -178.396570 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -542.126693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.126693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.781571 (E_RNA) where: Base-Base interactions energy: -366.732 where: short stacking energy: -150.782 Base-Backbone interact. energy: 0.241 local terms energy: -176.290904 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -46.947 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: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -423.586824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.586824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.762257 (E_RNA) where: Base-Base interactions energy: -274.193 where: short stacking energy: -133.589 Base-Backbone interact. energy: 0.958 local terms energy: -150.527504 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -441.519954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.519954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.611268 (E_RNA) where: Base-Base interactions energy: -290.785 where: short stacking energy: -125.624 Base-Backbone interact. energy: 0.951 local terms energy: -151.777022 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -15.271 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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -344.626796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.626796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.640864 (E_RNA) where: Base-Base interactions energy: -200.257 where: short stacking energy: -106.048 Base-Backbone interact. energy: -0.345 local terms energy: -144.038890 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -23.224 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -309.805907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.805907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.981942 (E_RNA) where: Base-Base interactions energy: -184.684 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.430 local terms energy: -124.868292 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -6.219 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: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -697.068415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.068415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.429722 (E_RNA) where: Base-Base interactions energy: -474.498 where: short stacking energy: -211.127 Base-Backbone interact. energy: -0.864 local terms energy: -222.068428 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -57.711 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: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -661.699769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.699769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.974860 (E_RNA) where: Base-Base interactions energy: -465.215 where: short stacking energy: -205.469 Base-Backbone interact. energy: -1.019 local terms energy: -195.740209 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -56.192 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -654.943690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.943690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.165493 (E_RNA) where: Base-Base interactions energy: -466.011 where: short stacking energy: -205.982 Base-Backbone interact. energy: -0.704 local terms energy: -188.449859 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -575.349414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.349414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.450533 (E_RNA) where: Base-Base interactions energy: -381.039 where: short stacking energy: -179.371 Base-Backbone interact. energy: -0.525 local terms energy: -202.886333 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -56.132 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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -552.332915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.332915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539948 (E_RNA) where: Base-Base interactions energy: -376.355 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.136 local terms energy: -176.049449 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -45.808 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: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -544.468917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.468917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.667466 (E_RNA) where: Base-Base interactions energy: -356.219 where: short stacking energy: -163.847 Base-Backbone interact. energy: 2.451 local terms energy: -190.898784 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -446.618416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.618416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.743833 (E_RNA) where: Base-Base interactions energy: -274.796 where: short stacking energy: -141.951 Base-Backbone interact. energy: -0.047 local terms energy: -171.900422 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -43.687 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -442.051372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.051372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.168019 (E_RNA) where: Base-Base interactions energy: -305.695 where: short stacking energy: -126.676 Base-Backbone interact. energy: -0.056 local terms energy: -136.416672 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -26.480 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: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -349.828047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.828047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.911038 (E_RNA) where: Base-Base interactions energy: -228.886 where: short stacking energy: -101.971 Base-Backbone interact. energy: 0.005 local terms energy: -121.030049 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -323.806764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.806764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.954012 (E_RNA) where: Base-Base interactions energy: -203.064 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.567 local terms energy: -120.322986 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -693.854822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.854822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.050374 (E_RNA) where: Base-Base interactions energy: -476.963 where: short stacking energy: -223.434 Base-Backbone interact. energy: -0.135 local terms energy: -216.952704 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -60.931 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -674.078978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.078978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.736883 (E_RNA) where: Base-Base interactions energy: -458.455 where: short stacking energy: -208.775 Base-Backbone interact. energy: -0.471 local terms energy: -215.811153 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -60.135 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -654.207828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.207828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.282941 (E_RNA) where: Base-Base interactions energy: -459.658 where: short stacking energy: -204.143 Base-Backbone interact. energy: -0.050 local terms energy: -194.574717 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -599.214583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.810638 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -180.734 Base-Backbone interact. energy: 0.912 local terms energy: -200.602533 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 10.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -552.400267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.400267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.574044 (E_RNA) where: Base-Base interactions energy: -383.981 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.833 local terms energy: -167.759959 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -43.104 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -529.205340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.205340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.264392 (E_RNA) where: Base-Base interactions energy: -356.468 where: short stacking energy: -155.422 Base-Backbone interact. energy: -1.103 local terms energy: -171.693031 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -34.835 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: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -490.317218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.317218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.058689 (E_RNA) where: Base-Base interactions energy: -331.600 where: short stacking energy: -136.253 Base-Backbone interact. energy: -0.553 local terms energy: -158.906426 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -444.930497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.930497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.119223 (E_RNA) where: Base-Base interactions energy: -279.868 where: short stacking energy: -135.632 Base-Backbone interact. energy: -0.742 local terms energy: -164.509615 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -332.182916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.182916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.375757 (E_RNA) where: Base-Base interactions energy: -201.340 where: short stacking energy: -96.487 Base-Backbone interact. energy: -1.082 local terms energy: -129.953693 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -318.400948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.400948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.520666 (E_RNA) where: Base-Base interactions energy: -192.929 where: short stacking energy: -86.868 Base-Backbone interact. energy: -0.470 local terms energy: -125.121703 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -675.948311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.948311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.025613 (E_RNA) where: Base-Base interactions energy: -467.237 where: short stacking energy: -208.911 Base-Backbone interact. energy: -0.194 local terms energy: -208.593915 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -663.675398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.675398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.105595 (E_RNA) where: Base-Base interactions energy: -451.089 where: short stacking energy: -209.292 Base-Backbone interact. energy: 0.931 local terms energy: -213.947932 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -57.464 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: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -652.992486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.992486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.547325 (E_RNA) where: Base-Base interactions energy: -455.623 where: short stacking energy: -203.091 Base-Backbone interact. energy: -0.217 local terms energy: -197.707386 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -591.891704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.891704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.317470 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -184.012 Base-Backbone interact. energy: -0.459 local terms energy: -187.884353 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 9.426 (S_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: 287 Temperature: 1.100000 Total energy: -539.209780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.209780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.471922 (E_RNA) where: Base-Base interactions energy: -351.445 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.916 local terms energy: -187.110964 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -45.972 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: 287 Temperature: 1.150000 Total energy: -544.350794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.350794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.760591 (E_RNA) where: Base-Base interactions energy: -385.370 where: short stacking energy: -174.739 Base-Backbone interact. energy: 0.344 local terms energy: -159.734388 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -46.939 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -457.725915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.725915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.836754 (E_RNA) where: Base-Base interactions energy: -298.669 where: short stacking energy: -122.310 Base-Backbone interact. energy: -0.828 local terms energy: -158.339704 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -31.598 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: 287 Temperature: 1.250000 Total energy: -435.481392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.481392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.593427 (E_RNA) where: Base-Base interactions energy: -268.726 where: short stacking energy: -130.581 Base-Backbone interact. energy: -0.406 local terms energy: -166.460790 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -35.459 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: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -341.837084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.837084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.837084 (E_RNA) where: Base-Base interactions energy: -207.856 where: short stacking energy: -88.848 Base-Backbone interact. energy: -0.621 local terms energy: -133.359870 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -12.985 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: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -329.673532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.673532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.896720 (E_RNA) where: Base-Base interactions energy: -191.365 where: short stacking energy: -91.750 Base-Backbone interact. energy: 0.116 local terms energy: -138.647726 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -681.662951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.662951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.388980 (E_RNA) where: Base-Base interactions energy: -471.146 where: short stacking energy: -209.608 Base-Backbone interact. energy: -0.290 local terms energy: -210.952458 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -59.540 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: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -667.847131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.847131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.601556 (E_RNA) where: Base-Base interactions energy: -452.508 where: short stacking energy: -209.636 Base-Backbone interact. energy: 0.046 local terms energy: -216.139300 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -59.029 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -639.088513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.088513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.129332 (E_RNA) where: Base-Base interactions energy: -438.238 where: short stacking energy: -188.695 Base-Backbone interact. energy: -0.470 local terms energy: -200.421292 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -600.200000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.200000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.803221 (E_RNA) where: Base-Base interactions energy: -398.161 where: short stacking energy: -190.963 Base-Backbone interact. energy: -0.419 local terms energy: -211.223115 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -64.012 Dist. restrs. and SS energy: 9.603 (S_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: 288 Temperature: 1.100000 Total energy: -567.957125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.957125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.081602 (E_RNA) where: Base-Base interactions energy: -393.360 where: short stacking energy: -176.658 Base-Backbone interact. energy: 0.760 local terms energy: -175.481674 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -529.396929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.396929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.466861 (E_RNA) where: Base-Base interactions energy: -346.132 where: short stacking energy: -150.221 Base-Backbone interact. energy: -0.818 local terms energy: -182.517480 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -40.237 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -445.784916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.784916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.842746 (E_RNA) where: Base-Base interactions energy: -302.747 where: short stacking energy: -116.902 Base-Backbone interact. energy: -0.807 local terms energy: -142.288726 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -24.702 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: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -452.100590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.100590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.528556 (E_RNA) where: Base-Base interactions energy: -302.296 where: short stacking energy: -138.203 Base-Backbone interact. energy: 1.303 local terms energy: -151.535650 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -41.189 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: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -365.603328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.603328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.647668 (E_RNA) where: Base-Base interactions energy: -241.622 where: short stacking energy: -113.286 Base-Backbone interact. energy: -0.425 local terms energy: -123.601418 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -17.956 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: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -335.259594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.259594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.395737 (E_RNA) where: Base-Base interactions energy: -199.010 where: short stacking energy: -95.284 Base-Backbone interact. energy: -0.219 local terms energy: -136.167207 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -687.321875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.321875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.498161 (E_RNA) where: Base-Base interactions energy: -475.310 where: short stacking energy: -214.462 Base-Backbone interact. energy: -0.898 local terms energy: -211.289738 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -61.239 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -671.496934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.496934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.630839 (E_RNA) where: Base-Base interactions energy: -471.701 where: short stacking energy: -219.111 Base-Backbone interact. energy: -0.165 local terms energy: -199.765535 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -65.093 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -643.001862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.001862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.307992 (E_RNA) where: Base-Base interactions energy: -453.256 where: short stacking energy: -198.220 Base-Backbone interact. energy: 0.021 local terms energy: -190.073058 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -595.821907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.821907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.157026 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -185.055 Base-Backbone interact. energy: -0.935 local terms energy: -188.947525 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -579.737335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.737335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.304102 (E_RNA) where: Base-Base interactions energy: -386.780 where: short stacking energy: -176.381 Base-Backbone interact. energy: -0.861 local terms energy: -201.663716 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -54.043 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -522.102746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.102746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.291867 (E_RNA) where: Base-Base interactions energy: -356.643 where: short stacking energy: -165.294 Base-Backbone interact. energy: -2.045 local terms energy: -163.604240 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -465.304870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.304870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.388046 (E_RNA) where: Base-Base interactions energy: -325.102 where: short stacking energy: -134.351 Base-Backbone interact. energy: 0.310 local terms energy: -140.596386 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -26.526 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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -454.361482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.361482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.004381 (E_RNA) where: Base-Base interactions energy: -286.592 where: short stacking energy: -122.414 Base-Backbone interact. energy: -0.439 local terms energy: -167.973383 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -389.410630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.410630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.577432 (E_RNA) where: Base-Base interactions energy: -236.626 where: short stacking energy: -100.601 Base-Backbone interact. energy: -1.073 local terms energy: -151.878743 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -21.339 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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -320.440735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.440735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.870666 (E_RNA) where: Base-Base interactions energy: -191.277 where: short stacking energy: -99.535 Base-Backbone interact. energy: 1.073 local terms energy: -130.666296 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -12.110 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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -684.065655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.065655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.197578 (E_RNA) where: Base-Base interactions energy: -471.962 where: short stacking energy: -215.451 Base-Backbone interact. energy: -0.221 local terms energy: -212.014401 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -60.079 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -673.335363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.335363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.762792 (E_RNA) where: Base-Base interactions energy: -461.732 where: short stacking energy: -206.388 Base-Backbone interact. energy: 1.467 local terms energy: -213.497791 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -60.984 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -658.508656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.508656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.960313 (E_RNA) where: Base-Base interactions energy: -464.603 where: short stacking energy: -195.413 Base-Backbone interact. energy: -0.806 local terms energy: -193.550698 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -602.030154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.030154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.336678 (E_RNA) where: Base-Base interactions energy: -405.450 where: short stacking energy: -188.865 Base-Backbone interact. energy: -0.952 local terms energy: -195.934484 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -51.266 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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -542.784025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.784025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.834869 (E_RNA) where: Base-Base interactions energy: -371.232 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.550 local terms energy: -171.052785 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -47.367 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: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -576.583057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.583057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662588 (E_RNA) where: Base-Base interactions energy: -384.965 where: short stacking energy: -182.282 Base-Backbone interact. energy: -0.044 local terms energy: -201.654186 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: 10.080 (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: 290 Temperature: 1.200000 Total energy: -463.124097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.124097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.966970 (E_RNA) where: Base-Base interactions energy: -295.581 where: short stacking energy: -134.009 Base-Backbone interact. energy: -1.791 local terms energy: -166.595133 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -450.314640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.314640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.613917 (E_RNA) where: Base-Base interactions energy: -296.055 where: short stacking energy: -126.829 Base-Backbone interact. energy: -1.336 local terms energy: -153.222538 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -337.040516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.040516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.174245 (E_RNA) where: Base-Base interactions energy: -216.545 where: short stacking energy: -102.879 Base-Backbone interact. energy: -0.919 local terms energy: -119.709922 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -14.858 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: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -362.804292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.804292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.910234 (E_RNA) where: Base-Base interactions energy: -222.150 where: short stacking energy: -100.746 Base-Backbone interact. energy: -0.622 local terms energy: -140.137547 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -15.162 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -679.474848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.474848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.642320 (E_RNA) where: Base-Base interactions energy: -471.476 where: short stacking energy: -205.346 Base-Backbone interact. energy: -1.102 local terms energy: -207.064248 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -59.308 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: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -672.199604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.199604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.555925 (E_RNA) where: Base-Base interactions energy: -470.600 where: short stacking energy: -208.844 Base-Backbone interact. energy: -0.441 local terms energy: -201.514639 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -62.954 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: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -641.774371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.774371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.876989 (E_RNA) where: Base-Base interactions energy: -450.125 where: short stacking energy: -185.759 Base-Backbone interact. energy: -1.241 local terms energy: -190.511224 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -577.542246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.542246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.641127 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -177.609 Base-Backbone interact. energy: -0.432 local terms energy: -188.131075 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -550.359181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.359181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.589451 (E_RNA) where: Base-Base interactions energy: -372.595 where: short stacking energy: -163.707 Base-Backbone interact. energy: -1.466 local terms energy: -176.528328 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -37.906 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: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -562.058901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.058901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.541147 (E_RNA) where: Base-Base interactions energy: -385.502 where: short stacking energy: -177.323 Base-Backbone interact. energy: -0.046 local terms energy: -185.992648 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -57.125 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: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -474.118358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.118358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.919075 (E_RNA) where: Base-Base interactions energy: -310.433 where: short stacking energy: -152.630 Base-Backbone interact. energy: -1.139 local terms energy: -163.347107 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -37.936 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: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -438.329968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.329968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.480588 (E_RNA) where: Base-Base interactions energy: -288.572 where: short stacking energy: -122.222 Base-Backbone interact. energy: -0.519 local terms energy: -149.388789 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -363.367087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.367087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.103272 (E_RNA) where: Base-Base interactions energy: -224.263 where: short stacking energy: -87.201 Base-Backbone interact. energy: -1.516 local terms energy: -138.324968 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -336.473318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.473318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.510418 (E_RNA) where: Base-Base interactions energy: -200.862 where: short stacking energy: -94.289 Base-Backbone interact. energy: -0.138 local terms energy: -135.510669 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -8.455 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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -675.984170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.984170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.162922 (E_RNA) where: Base-Base interactions energy: -458.767 where: short stacking energy: -204.027 Base-Backbone interact. energy: -0.583 local terms energy: -216.813141 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -59.655 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: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -671.706674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.706674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.876176 (E_RNA) where: Base-Base interactions energy: -472.463 where: short stacking energy: -210.729 Base-Backbone interact. energy: -0.299 local terms energy: -199.114601 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -55.883 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: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -638.970804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.970804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.355539 (E_RNA) where: Base-Base interactions energy: -457.629 where: short stacking energy: -185.658 Base-Backbone interact. energy: 0.626 local terms energy: -182.352426 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -616.505631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.505631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.727840 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -197.100 Base-Backbone interact. energy: -0.650 local terms energy: -196.693541 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -535.930782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.930782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.289978 (E_RNA) where: Base-Base interactions energy: -369.142 where: short stacking energy: -169.331 Base-Backbone interact. energy: 3.792 local terms energy: -170.940194 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -42.186 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: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -535.948610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.948610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.070987 (E_RNA) where: Base-Base interactions energy: -355.404 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.856 local terms energy: -188.811194 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -455.885203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.885203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.471689 (E_RNA) where: Base-Base interactions energy: -306.993 where: short stacking energy: -147.817 Base-Backbone interact. energy: 0.946 local terms energy: -150.424557 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -38.824 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: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -442.270606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.270606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.357387 (E_RNA) where: Base-Base interactions energy: -304.823 where: short stacking energy: -135.110 Base-Backbone interact. energy: 2.706 local terms energy: -140.240876 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -357.848315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.848315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.952137 (E_RNA) where: Base-Base interactions energy: -224.086 where: short stacking energy: -101.685 Base-Backbone interact. energy: 0.102 local terms energy: -133.968447 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -15.467 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: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -355.770086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.770086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.842872 (E_RNA) where: Base-Base interactions energy: -217.217 where: short stacking energy: -102.713 Base-Backbone interact. energy: -0.344 local terms energy: -138.282297 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -24.325 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: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -682.437508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.437508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.725600 (E_RNA) where: Base-Base interactions energy: -470.242 where: short stacking energy: -214.007 Base-Backbone interact. energy: -0.753 local terms energy: -211.730129 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -690.547609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.547609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.151448 (E_RNA) where: Base-Base interactions energy: -479.226 where: short stacking energy: -215.889 Base-Backbone interact. energy: -0.263 local terms energy: -211.662402 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -60.068 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: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -641.640289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.640289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.808975 (E_RNA) where: Base-Base interactions energy: -451.717 where: short stacking energy: -193.325 Base-Backbone interact. energy: -0.143 local terms energy: -189.948540 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -53.411 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: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -604.341135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.341135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.401759 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -185.698 Base-Backbone interact. energy: -1.148 local terms energy: -189.496057 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -543.409804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.409804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.725775 (E_RNA) where: Base-Base interactions energy: -368.355 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.727 local terms energy: -174.643476 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -40.049 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: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -500.055940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.055940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.334310 (E_RNA) where: Base-Base interactions energy: -321.459 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.170 local terms energy: -187.706112 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 9.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -429.800119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.800119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.830297 (E_RNA) where: Base-Base interactions energy: -275.835 where: short stacking energy: -131.675 Base-Backbone interact. energy: 3.169 local terms energy: -157.164553 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -26.100 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -475.147864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.147864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.238950 (E_RNA) where: Base-Base interactions energy: -331.586 where: short stacking energy: -115.345 Base-Backbone interact. energy: -0.255 local terms energy: -143.398447 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -22.108 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: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -354.470714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.470714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.523484 (E_RNA) where: Base-Base interactions energy: -231.192 where: short stacking energy: -104.263 Base-Backbone interact. energy: 0.174 local terms energy: -123.506060 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -20.204 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: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -334.927912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.927912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.065276 (E_RNA) where: Base-Base interactions energy: -211.191 where: short stacking energy: -99.622 Base-Backbone interact. energy: -1.276 local terms energy: -122.598380 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -695.095464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.095464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.250353 (E_RNA) where: Base-Base interactions energy: -477.206 where: short stacking energy: -226.579 Base-Backbone interact. energy: -0.285 local terms energy: -217.758982 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -60.677 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -654.547898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.547898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.942605 (E_RNA) where: Base-Base interactions energy: -447.691 where: short stacking energy: -207.696 Base-Backbone interact. energy: -0.700 local terms energy: -206.551606 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -57.456 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -616.741976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.741976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.776742 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -190.864 Base-Backbone interact. energy: -0.927 local terms energy: -200.737228 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -635.418963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.418963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.428906 (E_RNA) where: Base-Base interactions energy: -455.670 where: short stacking energy: -198.868 Base-Backbone interact. energy: 1.145 local terms energy: -180.904293 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -535.959352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.959352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.137316 (E_RNA) where: Base-Base interactions energy: -354.243 where: short stacking energy: -155.968 Base-Backbone interact. energy: -1.017 local terms energy: -180.876444 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -495.108977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.108977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.414631 (E_RNA) where: Base-Base interactions energy: -319.634 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.668 local terms energy: -184.112881 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 9.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -452.123505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.123505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.351163 (E_RNA) where: Base-Base interactions energy: -307.748 where: short stacking energy: -124.228 Base-Backbone interact. energy: -1.287 local terms energy: -143.316407 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -385.720301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.720301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.854050 (E_RNA) where: Base-Base interactions energy: -229.752 where: short stacking energy: -117.724 Base-Backbone interact. energy: -0.632 local terms energy: -155.470429 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -355.392134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.392134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.446475 (E_RNA) where: Base-Base interactions energy: -207.194 where: short stacking energy: -102.117 Base-Backbone interact. energy: 1.778 local terms energy: -150.030481 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -314.818759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.818759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.822164 (E_RNA) where: Base-Base interactions energy: -190.001 where: short stacking energy: -88.230 Base-Backbone interact. energy: -0.016 local terms energy: -124.805985 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -9.651 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: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -668.330437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.330437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.361317 (E_RNA) where: Base-Base interactions energy: -461.914 where: short stacking energy: -208.354 Base-Backbone interact. energy: 0.588 local terms energy: -207.035263 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -59.910 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -667.746899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.746899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.929923 (E_RNA) where: Base-Base interactions energy: -455.094 where: short stacking energy: -209.451 Base-Backbone interact. energy: -0.316 local terms energy: -212.519358 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -58.722 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -631.762816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.762816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.420829 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -193.415 Base-Backbone interact. energy: -0.771 local terms energy: -197.804083 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -53.525 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: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -633.997991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.997991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.121137 (E_RNA) where: Base-Base interactions energy: -447.411 where: short stacking energy: -192.983 Base-Backbone interact. energy: 0.257 local terms energy: -186.967370 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -539.078616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.078616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.157010 (E_RNA) where: Base-Base interactions energy: -363.780 where: short stacking energy: -156.038 Base-Backbone interact. energy: 0.235 local terms energy: -175.612014 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -40.262 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: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -512.951442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.951442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.312017 (E_RNA) where: Base-Base interactions energy: -339.432 where: short stacking energy: -162.359 Base-Backbone interact. energy: 1.295 local terms energy: -185.175082 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 10.361 (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: 295 Temperature: 1.200000 Total energy: -439.587270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.587270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.735973 (E_RNA) where: Base-Base interactions energy: -302.125 where: short stacking energy: -122.702 Base-Backbone interact. energy: -1.289 local terms energy: -136.321486 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -20.250 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: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -372.640516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.640516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.781781 (E_RNA) where: Base-Base interactions energy: -245.386 where: short stacking energy: -105.013 Base-Backbone interact. energy: -0.548 local terms energy: -126.847409 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -18.637 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: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -346.688959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.688959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.990273 (E_RNA) where: Base-Base interactions energy: -214.238 where: short stacking energy: -94.101 Base-Backbone interact. energy: -0.804 local terms energy: -131.947510 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -12.971 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: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -301.391283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.391283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.202635 (E_RNA) where: Base-Base interactions energy: -194.608 where: short stacking energy: -76.338 Base-Backbone interact. energy: 0.287 local terms energy: -108.881457 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -9.916 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -674.249539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.249539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.583848 (E_RNA) where: Base-Base interactions energy: -472.621 where: short stacking energy: -216.740 Base-Backbone interact. energy: 1.802 local terms energy: -203.764669 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -57.874 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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -671.866649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.866649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.278024 (E_RNA) where: Base-Base interactions energy: -459.748 where: short stacking energy: -213.076 Base-Backbone interact. energy: -0.420 local terms energy: -212.110517 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -63.282 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -656.944737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.944737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.125784 (E_RNA) where: Base-Base interactions energy: -459.139 where: short stacking energy: -193.324 Base-Backbone interact. energy: 0.558 local terms energy: -198.544788 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -49.626 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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -607.832521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.832521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.427969 (E_RNA) where: Base-Base interactions energy: -413.517 where: short stacking energy: -188.813 Base-Backbone interact. energy: -0.540 local terms energy: -194.370946 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -520.865049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.865049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.714232 (E_RNA) where: Base-Base interactions energy: -355.141 where: short stacking energy: -167.830 Base-Backbone interact. energy: -1.180 local terms energy: -173.393801 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -523.865724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.865724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.282884 (E_RNA) where: Base-Base interactions energy: -345.924 where: short stacking energy: -157.575 Base-Backbone interact. energy: 0.230 local terms energy: -178.588647 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -441.292738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.292738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.731654 (E_RNA) where: Base-Base interactions energy: -292.428 where: short stacking energy: -126.609 Base-Backbone interact. energy: -0.455 local terms energy: -148.848099 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -27.185 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: 296 Temperature: 1.250000 Total energy: -366.839466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.839466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.102513 (E_RNA) where: Base-Base interactions energy: -231.548 where: short stacking energy: -92.151 Base-Backbone interact. energy: -0.973 local terms energy: -134.581907 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -15.364 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: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -357.888445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.888445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.158093 (E_RNA) where: Base-Base interactions energy: -231.715 where: short stacking energy: -100.423 Base-Backbone interact. energy: -0.361 local terms energy: -126.081670 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -12.758 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: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -336.521888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.521888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.578269 (E_RNA) where: Base-Base interactions energy: -208.856 where: short stacking energy: -94.731 Base-Backbone interact. energy: -1.546 local terms energy: -126.176619 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -8.263 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: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -673.317235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.317235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.486314 (E_RNA) where: Base-Base interactions energy: -459.467 where: short stacking energy: -204.828 Base-Backbone interact. energy: -0.531 local terms energy: -213.487847 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -57.990 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: 297 Temperature: 0.950000 Total energy: -665.974737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.974737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.466627 (E_RNA) where: Base-Base interactions energy: -461.983 where: short stacking energy: -207.813 Base-Backbone interact. energy: -0.551 local terms energy: -203.932693 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -60.772 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: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -630.141094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.141094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.440346 (E_RNA) where: Base-Base interactions energy: -443.319 where: short stacking energy: -185.269 Base-Backbone interact. energy: -0.058 local terms energy: -187.063671 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -579.111552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158149 (E_RNA) where: Base-Base interactions energy: -386.257 where: short stacking energy: -174.924 Base-Backbone interact. energy: -1.407 local terms energy: -191.494491 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -52.057 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -496.270050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.270050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.448772 (E_RNA) where: Base-Base interactions energy: -326.995 where: short stacking energy: -154.824 Base-Backbone interact. energy: -1.502 local terms energy: -178.951982 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 11.179 (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: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -497.856023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.856023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.951287 (E_RNA) where: Base-Base interactions energy: -337.523 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.611 local terms energy: -159.817197 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -34.838 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -436.266973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.266973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.036551 (E_RNA) where: Base-Base interactions energy: -274.401 where: short stacking energy: -118.599 Base-Backbone interact. energy: -0.302 local terms energy: -162.333511 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -25.105 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -405.021247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.021247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.077392 (E_RNA) where: Base-Base interactions energy: -262.426 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.352 local terms energy: -142.299830 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -371.651898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.651898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.161127 (E_RNA) where: Base-Base interactions energy: -227.284 where: short stacking energy: -92.226 Base-Backbone interact. energy: -0.699 local terms energy: -144.177525 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -361.663227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.663227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.784861 (E_RNA) where: Base-Base interactions energy: -221.977 where: short stacking energy: -91.722 Base-Backbone interact. energy: -0.331 local terms energy: -139.477440 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -6.691 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: 298 Temperature: 0.900000 Total energy: -688.429999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.429999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.517253 (E_RNA) where: Base-Base interactions energy: -480.644 where: short stacking energy: -222.587 Base-Backbone interact. energy: -0.288 local terms energy: -207.585456 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -56.536 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -661.518743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.518743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.150434 (E_RNA) where: Base-Base interactions energy: -457.432 where: short stacking energy: -203.197 Base-Backbone interact. energy: 1.432 local terms energy: -206.150259 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -57.673 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: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -642.564494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.564494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.826624 (E_RNA) where: Base-Base interactions energy: -447.628 where: short stacking energy: -185.989 Base-Backbone interact. energy: -0.433 local terms energy: -194.765762 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -52.511 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: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -612.095232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.095232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.402719 (E_RNA) where: Base-Base interactions energy: -413.077 where: short stacking energy: -181.903 Base-Backbone interact. energy: 1.751 local terms energy: -201.076046 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -49.834 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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -501.745440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.745440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.860866 (E_RNA) where: Base-Base interactions energy: -340.520 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.987 local terms energy: -160.353113 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -549.712778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.712778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872764 (E_RNA) where: Base-Base interactions energy: -383.563 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.021 local terms energy: -176.288622 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 10.160 (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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -417.266785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.266785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.796606 (E_RNA) where: Base-Base interactions energy: -268.692 where: short stacking energy: -125.115 Base-Backbone interact. energy: -1.263 local terms energy: -147.841908 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -26.626 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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -444.299750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.299750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.308983 (E_RNA) where: Base-Base interactions energy: -287.757 where: short stacking energy: -128.131 Base-Backbone interact. energy: -0.038 local terms energy: -156.513790 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -26.956 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: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -370.194538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.194538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.275309 (E_RNA) where: Base-Base interactions energy: -243.806 where: short stacking energy: -114.840 Base-Backbone interact. energy: 1.967 local terms energy: -128.437023 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -332.460819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.460819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.851091 (E_RNA) where: Base-Base interactions energy: -223.859 where: short stacking energy: -103.134 Base-Backbone interact. energy: 3.486 local terms energy: -112.477647 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -686.838806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.838806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.324580 (E_RNA) where: Base-Base interactions energy: -476.935 where: short stacking energy: -207.849 Base-Backbone interact. energy: -0.056 local terms energy: -210.334113 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -59.602 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: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -674.731072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.731072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.380650 (E_RNA) where: Base-Base interactions energy: -460.441 where: short stacking energy: -204.269 Base-Backbone interact. energy: -0.241 local terms energy: -214.699156 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -55.260 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: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -629.169182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.169182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.336857 (E_RNA) where: Base-Base interactions energy: -445.739 where: short stacking energy: -185.440 Base-Backbone interact. energy: -0.583 local terms energy: -183.015417 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -593.170073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.170073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.539290 (E_RNA) where: Base-Base interactions energy: -397.403 where: short stacking energy: -175.354 Base-Backbone interact. energy: -0.906 local terms energy: -195.230256 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -509.270936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.270936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.711695 (E_RNA) where: Base-Base interactions energy: -341.236 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.800 local terms energy: -167.675963 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -562.733031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.733031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.132102 (E_RNA) where: Base-Base interactions energy: -390.344 where: short stacking energy: -171.473 Base-Backbone interact. energy: -1.640 local terms energy: -179.147709 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -394.743855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.743855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.853387 (E_RNA) where: Base-Base interactions energy: -252.810 where: short stacking energy: -130.404 Base-Backbone interact. energy: 0.524 local terms energy: -143.567102 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -426.055643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.055643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.540449 (E_RNA) where: Base-Base interactions energy: -284.415 where: short stacking energy: -122.083 Base-Backbone interact. energy: -0.307 local terms energy: -141.819164 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -23.728 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: 299 Temperature: 1.300000 Total energy: -377.424367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.424367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.571743 (E_RNA) where: Base-Base interactions energy: -241.539 where: short stacking energy: -122.546 Base-Backbone interact. energy: -0.737 local terms energy: -135.295562 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -335.746551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.746551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.829348 (E_RNA) where: Base-Base interactions energy: -210.449 where: short stacking energy: -96.581 Base-Backbone interact. energy: 0.363 local terms energy: -125.743406 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -684.571829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.571829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.002615 (E_RNA) where: Base-Base interactions energy: -474.856 where: short stacking energy: -217.475 Base-Backbone interact. energy: 0.748 local terms energy: -210.894342 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -60.546 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -667.253956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.253956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.423165 (E_RNA) where: Base-Base interactions energy: -455.336 where: short stacking energy: -206.279 Base-Backbone interact. energy: 0.916 local terms energy: -213.002413 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -59.135 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -619.705575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.705575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.912494 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -190.054 Base-Backbone interact. energy: -0.261 local terms energy: -201.890587 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -619.543142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.543142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.839256 (E_RNA) where: Base-Base interactions energy: -430.130 where: short stacking energy: -170.745 Base-Backbone interact. energy: 1.726 local terms energy: -192.435694 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -559.601569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.601569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.313012 (E_RNA) where: Base-Base interactions energy: -387.574 where: short stacking energy: -162.296 Base-Backbone interact. energy: -1.214 local terms energy: -180.525160 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 9.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -535.286068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.286068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.100953 (E_RNA) where: Base-Base interactions energy: -358.633 where: short stacking energy: -149.066 Base-Backbone interact. energy: 0.602 local terms energy: -178.070107 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -438.107604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.107604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.393715 (E_RNA) where: Base-Base interactions energy: -279.717 where: short stacking energy: -128.800 Base-Backbone interact. energy: 0.189 local terms energy: -158.865115 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -419.472046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.472046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.682302 (E_RNA) where: Base-Base interactions energy: -255.631 where: short stacking energy: -132.793 Base-Backbone interact. energy: -0.120 local terms energy: -164.931885 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -382.091860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.091860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.412170 (E_RNA) where: Base-Base interactions energy: -244.594 where: short stacking energy: -107.245 Base-Backbone interact. energy: -0.265 local terms energy: -137.553754 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -22.621 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: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -354.153355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.153355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.338892 (E_RNA) where: Base-Base interactions energy: -220.527 where: short stacking energy: -103.922 Base-Backbone interact. energy: -0.523 local terms energy: -133.288544 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -21.765 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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -679.907487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.907487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.383613 (E_RNA) where: Base-Base interactions energy: -464.054 where: short stacking energy: -215.617 Base-Backbone interact. energy: -0.493 local terms energy: -215.836182 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -59.576 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: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -653.678963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.678963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.028811 (E_RNA) where: Base-Base interactions energy: -449.897 where: short stacking energy: -203.193 Base-Backbone interact. energy: -0.021 local terms energy: -204.110371 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -596.769270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.769270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.056305 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -180.711 Base-Backbone interact. energy: 0.969 local terms energy: -183.004755 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -617.779847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.779847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.003134 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -187.182 Base-Backbone interact. energy: -1.945 local terms energy: -175.946248 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -538.397174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.397174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.518549 (E_RNA) where: Base-Base interactions energy: -369.347 where: short stacking energy: -158.101 Base-Backbone interact. energy: 0.254 local terms energy: -179.424918 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -48.696 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: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -520.403143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.403143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.769811 (E_RNA) where: Base-Base interactions energy: -357.109 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.560 local terms energy: -163.101463 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -440.143415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.143415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.295869 (E_RNA) where: Base-Base interactions energy: -282.118 where: short stacking energy: -123.641 Base-Backbone interact. energy: -0.312 local terms energy: -157.865482 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -25.526 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: 301 Temperature: 1.250000 Total energy: -397.243214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.243214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.392573 (E_RNA) where: Base-Base interactions energy: -250.494 where: short stacking energy: -123.277 Base-Backbone interact. energy: 0.147 local terms energy: -147.045052 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -20.904 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: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -414.858211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.858211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.218412 (E_RNA) where: Base-Base interactions energy: -269.148 where: short stacking energy: -123.075 Base-Backbone interact. energy: -0.431 local terms energy: -145.639692 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -363.259954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.259954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.799263 (E_RNA) where: Base-Base interactions energy: -224.434 where: short stacking energy: -101.678 Base-Backbone interact. energy: -0.573 local terms energy: -138.792228 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -14.013 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: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -681.599453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.599453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.906320 (E_RNA) where: Base-Base interactions energy: -457.390 where: short stacking energy: -201.006 Base-Backbone interact. energy: 0.133 local terms energy: -224.649221 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -57.873 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: 302 Temperature: 0.950000 Total energy: -670.457189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.457189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.053035 (E_RNA) where: Base-Base interactions energy: -460.635 where: short stacking energy: -212.320 Base-Backbone interact. energy: -0.336 local terms energy: -210.081904 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -647.925641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.925641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.091648 (E_RNA) where: Base-Base interactions energy: -444.455 where: short stacking energy: -186.840 Base-Backbone interact. energy: 0.033 local terms energy: -203.669360 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -584.992861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.992861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.610692 (E_RNA) where: Base-Base interactions energy: -397.415 where: short stacking energy: -186.888 Base-Backbone interact. energy: 2.318 local terms energy: -190.513385 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -562.350643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.350643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.885169 (E_RNA) where: Base-Base interactions energy: -386.251 where: short stacking energy: -172.094 Base-Backbone interact. energy: -0.226 local terms energy: -185.407963 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -44.571 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -525.460412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.460412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.814779 (E_RNA) where: Base-Base interactions energy: -347.596 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.937 local terms energy: -177.281481 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -425.577310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.577310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.754783 (E_RNA) where: Base-Base interactions energy: -270.111 where: short stacking energy: -126.225 Base-Backbone interact. energy: -0.451 local terms energy: -155.193159 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -411.841826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.841826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.133575 (E_RNA) where: Base-Base interactions energy: -281.937 where: short stacking energy: -126.390 Base-Backbone interact. energy: -1.573 local terms energy: -128.623470 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -376.412390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.412390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.591962 (E_RNA) where: Base-Base interactions energy: -214.995 where: short stacking energy: -105.902 Base-Backbone interact. energy: -0.345 local terms energy: -161.252857 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -421.877587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.877587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.291928 (E_RNA) where: Base-Base interactions energy: -266.523 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.456 local terms energy: -155.312086 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -686.677955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.677955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.754111 (E_RNA) where: Base-Base interactions energy: -462.762 where: short stacking energy: -207.538 Base-Backbone interact. energy: -1.290 local terms energy: -222.702288 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -63.858 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -677.480533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.480533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.504951 (E_RNA) where: Base-Base interactions energy: -463.958 where: short stacking energy: -209.335 Base-Backbone interact. energy: 1.414 local terms energy: -214.960208 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -658.425001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.425001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.539756 (E_RNA) where: Base-Base interactions energy: -462.490 where: short stacking energy: -201.888 Base-Backbone interact. energy: 0.828 local terms energy: -196.877582 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -573.130287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.130287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813125 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -155.889 Base-Backbone interact. energy: 1.091 local terms energy: -201.885250 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 9.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -590.925529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.925529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.241257 (E_RNA) where: Base-Base interactions energy: -395.422 where: short stacking energy: -183.712 Base-Backbone interact. energy: -0.468 local terms energy: -195.351042 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -52.288 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: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -489.129121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.129121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.204499 (E_RNA) where: Base-Base interactions energy: -310.129 where: short stacking energy: -142.922 Base-Backbone interact. energy: -0.312 local terms energy: -178.763717 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -36.529 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: 303 Temperature: 1.200000 Total energy: -423.480456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.480456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.488669 (E_RNA) where: Base-Base interactions energy: -252.089 where: short stacking energy: -120.006 Base-Backbone interact. energy: -0.082 local terms energy: -171.316861 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -391.294226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.294226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.463974 (E_RNA) where: Base-Base interactions energy: -245.747 where: short stacking energy: -106.391 Base-Backbone interact. energy: -0.719 local terms energy: -144.998196 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -22.859 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: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -312.869229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.869229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.956502 (E_RNA) where: Base-Base interactions energy: -177.248 where: short stacking energy: -94.392 Base-Backbone interact. energy: -1.075 local terms energy: -136.633605 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -15.021 Dist. restrs. and SS energy: 2.087 (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: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -412.270731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.270731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.428577 (E_RNA) where: Base-Base interactions energy: -259.546 where: short stacking energy: -113.928 Base-Backbone interact. energy: -0.221 local terms energy: -152.661894 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -29.093 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: 304 Temperature: 0.900000 Total energy: -670.540980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.540980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.552329 (E_RNA) where: Base-Base interactions energy: -465.195 where: short stacking energy: -204.393 Base-Backbone interact. energy: -0.337 local terms energy: -205.020408 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -54.713 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -658.771168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.771168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.443954 (E_RNA) where: Base-Base interactions energy: -458.305 where: short stacking energy: -208.030 Base-Backbone interact. energy: 5.340 local terms energy: -206.478518 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -61.301 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: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -660.464662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.464662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.500337 (E_RNA) where: Base-Base interactions energy: -470.085 where: short stacking energy: -197.251 Base-Backbone interact. energy: 1.887 local terms energy: -192.301481 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -50.361 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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -593.500287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.500287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.292314 (E_RNA) where: Base-Base interactions energy: -406.497 where: short stacking energy: -163.525 Base-Backbone interact. energy: -1.302 local terms energy: -195.492950 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -570.386881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.386881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.536853 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -181.423 Base-Backbone interact. energy: 0.672 local terms energy: -185.918718 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.993 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: 304 Temperature: 1.150000 Total energy: -501.076989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.076989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.211181 (E_RNA) where: Base-Base interactions energy: -337.267 where: short stacking energy: -162.905 Base-Backbone interact. energy: 0.535 local terms energy: -164.479342 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -45.373 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: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -447.370949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.370949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.779438 (E_RNA) where: Base-Base interactions energy: -294.863 where: short stacking energy: -136.236 Base-Backbone interact. energy: 0.186 local terms energy: -153.103227 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -23.459 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: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -403.890405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.890405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.506476 (E_RNA) where: Base-Base interactions energy: -253.731 where: short stacking energy: -129.920 Base-Backbone interact. energy: -0.582 local terms energy: -150.194008 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -36.604 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: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -366.130495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.130495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.160318 (E_RNA) where: Base-Base interactions energy: -235.240 where: short stacking energy: -104.472 Base-Backbone interact. energy: -0.375 local terms energy: -130.545982 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -26.618 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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -343.543259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.543259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.162997 (E_RNA) where: Base-Base interactions energy: -209.609 where: short stacking energy: -97.430 Base-Backbone interact. energy: -0.446 local terms energy: -136.108346 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -697.429292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.429292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.816529 (E_RNA) where: Base-Base interactions energy: -486.970 where: short stacking energy: -220.322 Base-Backbone interact. energy: 1.803 local terms energy: -212.649340 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -60.705 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -669.673297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.673297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.952509 (E_RNA) where: Base-Base interactions energy: -462.240 where: short stacking energy: -207.580 Base-Backbone interact. energy: -0.363 local terms energy: -207.350264 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -55.417 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -647.172695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.172695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.990128 (E_RNA) where: Base-Base interactions energy: -450.355 where: short stacking energy: -193.864 Base-Backbone interact. energy: -0.855 local terms energy: -196.780449 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -48.707 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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -579.150453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.150453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.390863 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -176.802 Base-Backbone interact. energy: 0.391 local terms energy: -179.521624 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -541.403988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.403988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.921489 (E_RNA) where: Base-Base interactions energy: -353.347 where: short stacking energy: -162.201 Base-Backbone interact. energy: -1.723 local terms energy: -186.851549 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -44.098 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: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -486.610482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.610482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.889306 (E_RNA) where: Base-Base interactions energy: -319.425 where: short stacking energy: -143.835 Base-Backbone interact. energy: -0.774 local terms energy: -166.690289 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -37.052 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: 305 Temperature: 1.200000 Total energy: -437.494563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.494563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.687426 (E_RNA) where: Base-Base interactions energy: -286.746 where: short stacking energy: -131.959 Base-Backbone interact. energy: 1.837 local terms energy: -152.779236 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -373.826078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.826078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.286567 (E_RNA) where: Base-Base interactions energy: -211.841 where: short stacking energy: -98.206 Base-Backbone interact. energy: -0.634 local terms energy: -161.812115 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -427.405434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.405434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.516749 (E_RNA) where: Base-Base interactions energy: -266.919 where: short stacking energy: -124.208 Base-Backbone interact. energy: -1.404 local terms energy: -159.194207 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -28.500 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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -325.109022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.109022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.265840 (E_RNA) where: Base-Base interactions energy: -195.895 where: short stacking energy: -98.828 Base-Backbone interact. energy: -0.773 local terms energy: -128.598686 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -12.411 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: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -687.252823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.252823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.840053 (E_RNA) where: Base-Base interactions energy: -470.198 where: short stacking energy: -212.842 Base-Backbone interact. energy: 0.046 local terms energy: -217.688413 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -57.766 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -668.945904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.945904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.038847 (E_RNA) where: Base-Base interactions energy: -452.603 where: short stacking energy: -206.577 Base-Backbone interact. energy: -0.487 local terms energy: -215.949230 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -55.578 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -593.953534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.953534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970669 (E_RNA) where: Base-Base interactions energy: -413.600 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.314 local terms energy: -189.055904 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 9.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -619.806071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.806071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.861576 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -183.016 Base-Backbone interact. energy: -0.962 local terms energy: -186.606481 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -533.043863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.043863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.291444 (E_RNA) where: Base-Base interactions energy: -344.604 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.553 local terms energy: -188.134033 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -510.199249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.199249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.437620 (E_RNA) where: Base-Base interactions energy: -337.946 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.164 local terms energy: -172.327703 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -440.545169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.545169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.743748 (E_RNA) where: Base-Base interactions energy: -284.751 where: short stacking energy: -126.681 Base-Backbone interact. energy: 0.207 local terms energy: -156.200367 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -30.213 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: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -420.035518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.035518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.445722 (E_RNA) where: Base-Base interactions energy: -270.645 where: short stacking energy: -131.339 Base-Backbone interact. energy: -0.250 local terms energy: -149.550815 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -406.663259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.663259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.768043 (E_RNA) where: Base-Base interactions energy: -246.258 where: short stacking energy: -112.213 Base-Backbone interact. energy: -0.937 local terms energy: -159.573192 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -25.635 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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -346.114154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.114154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.358820 (E_RNA) where: Base-Base interactions energy: -208.916 where: short stacking energy: -101.141 Base-Backbone interact. energy: -0.347 local terms energy: -137.096180 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -17.047 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: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -688.577233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.577233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.773717 (E_RNA) where: Base-Base interactions energy: -473.781 where: short stacking energy: -212.092 Base-Backbone interact. energy: -0.783 local terms energy: -214.209678 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -58.323 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: 307 Temperature: 0.950000 Total energy: -674.126164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.126164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.454630 (E_RNA) where: Base-Base interactions energy: -456.193 where: short stacking energy: -206.848 Base-Backbone interact. energy: -0.174 local terms energy: -218.087088 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -60.551 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -603.074941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.074941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.059578 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.872 local terms energy: -196.572443 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 8.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -638.501439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.501439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.510694 (E_RNA) where: Base-Base interactions energy: -445.553 where: short stacking energy: -198.571 Base-Backbone interact. energy: -0.667 local terms energy: -192.289985 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -524.239105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.239105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.163373 (E_RNA) where: Base-Base interactions energy: -347.160 where: short stacking energy: -145.378 Base-Backbone interact. energy: -0.620 local terms energy: -177.382805 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -500.145850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.145850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.310275 (E_RNA) where: Base-Base interactions energy: -307.567 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.436 local terms energy: -192.307691 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -431.913586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.913586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.115679 (E_RNA) where: Base-Base interactions energy: -293.234 where: short stacking energy: -112.597 Base-Backbone interact. energy: -0.929 local terms energy: -137.953475 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -454.206797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.206797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.724827 (E_RNA) where: Base-Base interactions energy: -301.996 where: short stacking energy: -141.324 Base-Backbone interact. energy: -0.340 local terms energy: -152.389206 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -361.811796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.811796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.149220 (E_RNA) where: Base-Base interactions energy: -218.585 where: short stacking energy: -91.988 Base-Backbone interact. energy: -0.474 local terms energy: -143.090983 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -347.791471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.791471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.931159 (E_RNA) where: Base-Base interactions energy: -208.216 where: short stacking energy: -96.770 Base-Backbone interact. energy: 4.778 local terms energy: -144.493619 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -689.108039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.108039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.294456 (E_RNA) where: Base-Base interactions energy: -480.420 where: short stacking energy: -219.227 Base-Backbone interact. energy: -0.429 local terms energy: -208.445550 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -63.208 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -660.111732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.111732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.603911 (E_RNA) where: Base-Base interactions energy: -458.579 where: short stacking energy: -198.807 Base-Backbone interact. energy: -0.824 local terms energy: -201.201172 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -58.919 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: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -627.666917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.666917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.754413 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -170.004 Base-Backbone interact. energy: 0.287 local terms energy: -197.855865 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -48.577 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: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -614.273514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.273514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.718483 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -177.282 Base-Backbone interact. energy: -1.125 local terms energy: -205.535052 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 9.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -481.382521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.382521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.868189 (E_RNA) where: Base-Base interactions energy: -305.963 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.330 local terms energy: -175.575729 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -41.140 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: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -504.531730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.531730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.856450 (E_RNA) where: Base-Base interactions energy: -350.966 where: short stacking energy: -146.678 Base-Backbone interact. energy: 1.362 local terms energy: -155.252240 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -470.401264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.401264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.574816 (E_RNA) where: Base-Base interactions energy: -304.238 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.991 local terms energy: -166.345805 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -40.279 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: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -443.296430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.296430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.370039 (E_RNA) where: Base-Base interactions energy: -291.296 where: short stacking energy: -130.869 Base-Backbone interact. energy: 0.953 local terms energy: -153.026688 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -24.142 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: 308 Temperature: 1.300000 Total energy: -391.484792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.484792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.048940 (E_RNA) where: Base-Base interactions energy: -243.590 where: short stacking energy: -118.173 Base-Backbone interact. energy: 1.107 local terms energy: -149.565211 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -360.006453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.006453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.262354 (E_RNA) where: Base-Base interactions energy: -222.211 where: short stacking energy: -91.914 Base-Backbone interact. energy: -0.086 local terms energy: -137.965920 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -681.213637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.213637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.631122 (E_RNA) where: Base-Base interactions energy: -465.178 where: short stacking energy: -213.349 Base-Backbone interact. energy: -0.516 local terms energy: -215.937614 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -64.021 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -637.973519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.973519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.007787 (E_RNA) where: Base-Base interactions energy: -450.682 where: short stacking energy: -188.539 Base-Backbone interact. energy: 1.718 local terms energy: -189.043258 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -642.169802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.169802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.379446 (E_RNA) where: Base-Base interactions energy: -454.027 where: short stacking energy: -204.112 Base-Backbone interact. energy: -1.392 local terms energy: -186.960689 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -57.975 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -603.959923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.959923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.040529 (E_RNA) where: Base-Base interactions energy: -419.515 where: short stacking energy: -180.285 Base-Backbone interact. energy: -0.261 local terms energy: -193.265072 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -50.361 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -531.202861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.202861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.312092 (E_RNA) where: Base-Base interactions energy: -347.425 where: short stacking energy: -158.275 Base-Backbone interact. energy: 1.255 local terms energy: -185.142004 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -536.429656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.429656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.700524 (E_RNA) where: Base-Base interactions energy: -370.457 where: short stacking energy: -168.999 Base-Backbone interact. energy: -1.009 local terms energy: -165.234409 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -462.351301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.351301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.887777 (E_RNA) where: Base-Base interactions energy: -285.075 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.937 local terms energy: -176.876196 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -430.040432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.040432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.213161 (E_RNA) where: Base-Base interactions energy: -275.149 where: short stacking energy: -125.546 Base-Backbone interact. energy: 0.815 local terms energy: -155.879145 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -25.182 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: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -362.886924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.886924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.323280 (E_RNA) where: Base-Base interactions energy: -220.102 where: short stacking energy: -116.010 Base-Backbone interact. energy: -1.009 local terms energy: -142.212673 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -346.263575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.263575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.362590 (E_RNA) where: Base-Base interactions energy: -222.480 where: short stacking energy: -89.744 Base-Backbone interact. energy: -0.482 local terms energy: -123.400277 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -10.971 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -667.580551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.580551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.310531 (E_RNA) where: Base-Base interactions energy: -474.347 where: short stacking energy: -213.154 Base-Backbone interact. energy: -0.613 local terms energy: -193.350950 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -640.228831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.228831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.451204 (E_RNA) where: Base-Base interactions energy: -451.902 where: short stacking energy: -185.918 Base-Backbone interact. energy: -1.405 local terms energy: -187.144800 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -48.704 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -667.043124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.043124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.105246 (E_RNA) where: Base-Base interactions energy: -448.251 where: short stacking energy: -200.356 Base-Backbone interact. energy: 1.668 local terms energy: -220.522340 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -55.614 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: 310 Temperature: 1.050000 Total energy: -584.690782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.878336 (E_RNA) where: Base-Base interactions energy: -402.422 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.629 local terms energy: -191.827115 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -45.879 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: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -539.978689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.978689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.380542 (E_RNA) where: Base-Base interactions energy: -377.084 where: short stacking energy: -173.617 Base-Backbone interact. energy: -1.367 local terms energy: -161.929487 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -46.284 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: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -513.523774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.523774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.583258 (E_RNA) where: Base-Base interactions energy: -331.338 where: short stacking energy: -173.176 Base-Backbone interact. energy: -0.867 local terms energy: -182.378052 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -439.138989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.138989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.528146 (E_RNA) where: Base-Base interactions energy: -283.403 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.680 local terms energy: -155.445371 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -27.314 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: 310 Temperature: 1.250000 Total energy: -444.008924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.008924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.066851 (E_RNA) where: Base-Base interactions energy: -291.946 where: short stacking energy: -128.759 Base-Backbone interact. energy: -0.325 local terms energy: -151.795759 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -32.681 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -363.451905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.451905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.260593 (E_RNA) where: Base-Base interactions energy: -215.271 where: short stacking energy: -100.365 Base-Backbone interact. energy: 0.066 local terms energy: -149.055477 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -413.040568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.040568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.337907 (E_RNA) where: Base-Base interactions energy: -266.018 where: short stacking energy: -115.654 Base-Backbone interact. energy: 3.757 local terms energy: -151.076908 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -696.402500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.402500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.546792 (E_RNA) where: Base-Base interactions energy: -467.820 where: short stacking energy: -217.248 Base-Backbone interact. energy: -0.360 local terms energy: -228.366426 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -60.609 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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -663.715477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.715477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.837667 (E_RNA) where: Base-Base interactions energy: -466.948 where: short stacking energy: -200.032 Base-Backbone interact. energy: 0.560 local terms energy: -197.449309 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -48.170 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: 311 Temperature: 1.000000 Total energy: -629.464512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.464512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.487301 (E_RNA) where: Base-Base interactions energy: -422.097 where: short stacking energy: -199.583 Base-Backbone interact. energy: -0.720 local terms energy: -206.669834 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -53.181 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: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -569.682989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.682989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.144915 (E_RNA) where: Base-Base interactions energy: -387.227 where: short stacking energy: -180.035 Base-Backbone interact. energy: 1.793 local terms energy: -184.710518 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -42.627 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -589.357267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.034004 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -182.104 Base-Backbone interact. energy: -1.168 local terms energy: -183.350173 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -47.151 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: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -456.810511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.810511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.820345 (E_RNA) where: Base-Base interactions energy: -290.007 where: short stacking energy: -140.852 Base-Backbone interact. energy: 0.024 local terms energy: -166.837754 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -449.369267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.369267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.177395 (E_RNA) where: Base-Base interactions energy: -297.722 where: short stacking energy: -141.465 Base-Backbone interact. energy: 1.987 local terms energy: -154.441894 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -32.656 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: 311 Temperature: 1.250000 Total energy: -469.435852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.435852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.655405 (E_RNA) where: Base-Base interactions energy: -291.009 where: short stacking energy: -144.567 Base-Backbone interact. energy: 0.095 local terms energy: -178.741898 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -37.732 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: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -381.961854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.961854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.391294 (E_RNA) where: Base-Base interactions energy: -235.354 where: short stacking energy: -113.059 Base-Backbone interact. energy: -1.083 local terms energy: -145.953623 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -21.013 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: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -360.994731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.994731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.261112 (E_RNA) where: Base-Base interactions energy: -242.735 where: short stacking energy: -112.061 Base-Backbone interact. energy: -0.650 local terms energy: -117.876085 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -13.684 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: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -684.772494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.772494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.464206 (E_RNA) where: Base-Base interactions energy: -474.342 where: short stacking energy: -221.456 Base-Backbone interact. energy: -0.984 local terms energy: -210.138644 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -61.061 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: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -642.749089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.749089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.074058 (E_RNA) where: Base-Base interactions energy: -460.865 where: short stacking energy: -200.324 Base-Backbone interact. energy: -0.520 local terms energy: -181.688943 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -654.992361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.992361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.359068 (E_RNA) where: Base-Base interactions energy: -453.168 where: short stacking energy: -196.323 Base-Backbone interact. energy: 0.357 local terms energy: -202.548117 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -58.094 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -585.669932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.669932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.996033 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.793 local terms energy: -181.260407 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -582.446238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.446238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142549 (E_RNA) where: Base-Base interactions energy: -421.420 where: short stacking energy: -173.608 Base-Backbone interact. energy: -0.453 local terms energy: -169.269349 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 8.696 (S_DIST_RNA) chem. 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: -487.670577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.670577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.094539 (E_RNA) where: Base-Base interactions energy: -309.410 where: short stacking energy: -146.544 Base-Backbone interact. energy: -0.219 local terms energy: -178.465161 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -46.773 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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -441.424562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.424562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.795732 (E_RNA) where: Base-Base interactions energy: -285.132 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.233 local terms energy: -156.430974 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -37.986 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: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -421.019694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.019694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.551295 (E_RNA) where: Base-Base interactions energy: -284.416 where: short stacking energy: -119.808 Base-Backbone interact. energy: -0.391 local terms energy: -136.744152 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -20.832 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: 312 Temperature: 1.300000 Total energy: -399.344380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.344380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.456144 (E_RNA) where: Base-Base interactions energy: -277.601 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.540 local terms energy: -121.315039 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -15.683 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -366.138788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.138788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.195846 (E_RNA) where: Base-Base interactions energy: -238.788 where: short stacking energy: -104.219 Base-Backbone interact. energy: 1.604 local terms energy: -129.011620 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -18.578 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: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -678.933853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.933853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.292614 (E_RNA) where: Base-Base interactions energy: -471.073 where: short stacking energy: -203.099 Base-Backbone interact. energy: -0.450 local terms energy: -207.769182 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -57.532 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -663.748026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.748026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.110121 (E_RNA) where: Base-Base interactions energy: -453.132 where: short stacking energy: -211.622 Base-Backbone interact. energy: 1.622 local terms energy: -212.600270 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -58.432 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -614.330886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.330886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.774735 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -178.392 Base-Backbone interact. energy: -0.565 local terms energy: -194.604575 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -551.343509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.953617 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.723 local terms energy: -177.358807 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -580.698810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.698810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.130077 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -167.975 Base-Backbone interact. energy: 0.012 local terms energy: -191.010463 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 9.431 (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: 313 Temperature: 1.150000 Total energy: -522.678748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.678748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.868647 (E_RNA) where: Base-Base interactions energy: -341.540 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.572 local terms energy: -180.756707 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -485.434148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.434148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.602196 (E_RNA) where: Base-Base interactions energy: -310.826 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.525 local terms energy: -174.250900 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -38.897 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: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -406.267040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.267040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.372532 (E_RNA) where: Base-Base interactions energy: -260.651 where: short stacking energy: -121.001 Base-Backbone interact. energy: -0.268 local terms energy: -145.453229 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -420.292374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.292374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.444956 (E_RNA) where: Base-Base interactions energy: -262.679 where: short stacking energy: -114.406 Base-Backbone interact. energy: -0.257 local terms energy: -157.509328 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -342.048799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.048799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.304651 (E_RNA) where: Base-Base interactions energy: -210.219 where: short stacking energy: -98.476 Base-Backbone interact. energy: 0.276 local terms energy: -132.361343 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -683.414485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.414485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.756462 (E_RNA) where: Base-Base interactions energy: -476.610 where: short stacking energy: -211.760 Base-Backbone interact. energy: -0.810 local terms energy: -206.335540 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -58.500 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: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -681.383035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.383035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.873149 (E_RNA) where: Base-Base interactions energy: -467.986 where: short stacking energy: -206.010 Base-Backbone interact. energy: -0.533 local terms energy: -213.353892 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -59.846 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -640.440785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.440785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.753107 (E_RNA) where: Base-Base interactions energy: -453.843 where: short stacking energy: -189.012 Base-Backbone interact. energy: 2.536 local terms energy: -189.446107 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -553.906450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.906450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.051651 (E_RNA) where: Base-Base interactions energy: -374.729 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.707 local terms energy: -178.615707 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -582.170098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.170098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.452727 (E_RNA) where: Base-Base interactions energy: -415.968 where: short stacking energy: -175.732 Base-Backbone interact. energy: -1.536 local terms energy: -173.948190 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 9.283 (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: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -500.263588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.263588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.426942 (E_RNA) where: Base-Base interactions energy: -340.116 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.783 local terms energy: -159.528017 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -449.654266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.654266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.300604 (E_RNA) where: Base-Base interactions energy: -290.495 where: short stacking energy: -133.113 Base-Backbone interact. energy: -0.978 local terms energy: -158.827280 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -438.658689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.658689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.061196 (E_RNA) where: Base-Base interactions energy: -285.264 where: short stacking energy: -129.607 Base-Backbone interact. energy: 0.481 local terms energy: -154.278803 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -422.115033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.115033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.209420 (E_RNA) where: Base-Base interactions energy: -267.672 where: short stacking energy: -119.853 Base-Backbone interact. energy: -1.381 local terms energy: -153.155914 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -26.520 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: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -312.648820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.648820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.850113 (E_RNA) where: Base-Base interactions energy: -188.957 where: short stacking energy: -83.878 Base-Backbone interact. energy: -0.643 local terms energy: -128.250448 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -683.720076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.720076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.308100 (E_RNA) where: Base-Base interactions energy: -476.863 where: short stacking energy: -209.168 Base-Backbone interact. energy: -0.355 local terms energy: -207.090696 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -55.936 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: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -666.823902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.823902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.854793 (E_RNA) where: Base-Base interactions energy: -447.802 where: short stacking energy: -204.674 Base-Backbone interact. energy: -0.832 local terms energy: -218.220742 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -623.717211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.717211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.890287 (E_RNA) where: Base-Base interactions energy: -443.562 where: short stacking energy: -178.478 Base-Backbone interact. energy: 0.376 local terms energy: -180.704350 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -602.556031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.556031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.840432 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -181.379 Base-Backbone interact. energy: 1.022 local terms energy: -178.172355 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -525.315627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.315627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.817114 (E_RNA) where: Base-Base interactions energy: -351.565 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.592 local terms energy: -173.660739 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -502.710444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.710444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.766604 (E_RNA) where: Base-Base interactions energy: -326.771 where: short stacking energy: -158.850 Base-Backbone interact. energy: 0.346 local terms energy: -176.341587 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -438.388310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.388310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.515886 (E_RNA) where: Base-Base interactions energy: -283.510 where: short stacking energy: -130.054 Base-Backbone interact. energy: 3.043 local terms energy: -158.048764 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -29.034 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -439.415907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.415907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.527457 (E_RNA) where: Base-Base interactions energy: -298.129 where: short stacking energy: -144.285 Base-Backbone interact. energy: 0.132 local terms energy: -141.530676 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -26.862 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: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -429.605792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.605792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.816202 (E_RNA) where: Base-Base interactions energy: -271.352 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.954 local terms energy: -157.510281 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -314.659109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.659109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.224269 (E_RNA) where: Base-Base interactions energy: -166.207 where: short stacking energy: -84.893 Base-Backbone interact. energy: -0.682 local terms energy: -149.335629 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -684.727009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.727009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.055077 (E_RNA) where: Base-Base interactions energy: -466.889 where: short stacking energy: -207.526 Base-Backbone interact. energy: -0.131 local terms energy: -218.035589 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -59.731 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -670.632267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.632267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.233314 (E_RNA) where: Base-Base interactions energy: -469.772 where: short stacking energy: -210.846 Base-Backbone interact. energy: -0.380 local terms energy: -201.080636 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -614.569868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.569868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.676734 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -172.909 Base-Backbone interact. energy: -1.072 local terms energy: -190.517383 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -44.114 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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -629.871818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.871818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.862738 (E_RNA) where: Base-Base interactions energy: -434.973 where: short stacking energy: -195.975 Base-Backbone interact. energy: 1.549 local terms energy: -197.438723 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -527.617476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.617476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.109400 (E_RNA) where: Base-Base interactions energy: -357.283 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.799 local terms energy: -170.027364 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -34.865 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: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -475.421743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.421743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.088040 (E_RNA) where: Base-Base interactions energy: -302.167 where: short stacking energy: -157.661 Base-Backbone interact. energy: 0.349 local terms energy: -174.270360 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -426.655192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.655192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.206184 (E_RNA) where: Base-Base interactions energy: -270.675 where: short stacking energy: -122.795 Base-Backbone interact. energy: -0.351 local terms energy: -156.180055 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -25.974 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: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -427.237376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.237376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.937059 (E_RNA) where: Base-Base interactions energy: -274.186 where: short stacking energy: -127.323 Base-Backbone interact. energy: -0.346 local terms energy: -153.405115 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -422.363480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.363480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.727218 (E_RNA) where: Base-Base interactions energy: -273.691 where: short stacking energy: -123.454 Base-Backbone interact. energy: -0.283 local terms energy: -148.753082 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -329.233198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.233198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.363294 (E_RNA) where: Base-Base interactions energy: -199.184 where: short stacking energy: -99.935 Base-Backbone interact. energy: -0.484 local terms energy: -129.694634 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -12.789 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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -682.045960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.045960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.153122 (E_RNA) where: Base-Base interactions energy: -475.580 where: short stacking energy: -222.008 Base-Backbone interact. energy: -0.312 local terms energy: -206.261676 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -55.471 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -665.062483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.062483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.236848 (E_RNA) where: Base-Base interactions energy: -457.115 where: short stacking energy: -196.899 Base-Backbone interact. energy: 1.561 local terms energy: -209.683496 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -53.407 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -628.494769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.494769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.644740 (E_RNA) where: Base-Base interactions energy: -442.340 where: short stacking energy: -189.361 Base-Backbone interact. energy: -1.118 local terms energy: -194.186885 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 9.150 (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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -613.498686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.498686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.850896 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -176.905 Base-Backbone interact. energy: -0.762 local terms energy: -191.476530 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -555.195232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.195232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684556 (E_RNA) where: Base-Base interactions energy: -381.124 where: short stacking energy: -177.696 Base-Backbone interact. energy: -0.674 local terms energy: -173.886612 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -43.520 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: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -501.874078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.874078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.843845 (E_RNA) where: Base-Base interactions energy: -322.597 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.632 local terms energy: -179.614982 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -446.082884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.082884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.594335 (E_RNA) where: Base-Base interactions energy: -304.316 where: short stacking energy: -125.905 Base-Backbone interact. energy: 0.184 local terms energy: -142.462388 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -24.757 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: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -460.209421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.209421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.645322 (E_RNA) where: Base-Base interactions energy: -285.399 where: short stacking energy: -136.424 Base-Backbone interact. energy: -0.805 local terms energy: -174.440946 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -35.362 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: 317 Temperature: 1.300000 Total energy: -443.845319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.845319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.139891 (E_RNA) where: Base-Base interactions energy: -301.631 where: short stacking energy: -129.314 Base-Backbone interact. energy: 0.142 local terms energy: -142.650459 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -336.114253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.114253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.230452 (E_RNA) where: Base-Base interactions energy: -197.170 where: short stacking energy: -96.414 Base-Backbone interact. energy: -1.886 local terms energy: -137.174601 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -17.871 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: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -703.346607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.346607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.793593 (E_RNA) where: Base-Base interactions energy: -478.426 where: short stacking energy: -210.816 Base-Backbone interact. energy: -0.383 local terms energy: -224.984912 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -61.336 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: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -678.558728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.558728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.974239 (E_RNA) where: Base-Base interactions energy: -461.205 where: short stacking energy: -197.639 Base-Backbone interact. energy: -0.052 local terms energy: -217.716402 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -57.279 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -633.543521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.543521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.905063 (E_RNA) where: Base-Base interactions energy: -441.142 where: short stacking energy: -193.471 Base-Backbone interact. energy: -0.062 local terms energy: -201.700439 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -635.778552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.778552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.272942 (E_RNA) where: Base-Base interactions energy: -445.904 where: short stacking energy: -183.307 Base-Backbone interact. energy: 1.263 local terms energy: -191.631734 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -48.173 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: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -538.860643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.860643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.947070 (E_RNA) where: Base-Base interactions energy: -353.460 where: short stacking energy: -155.621 Base-Backbone interact. energy: -1.231 local terms energy: -184.256495 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -534.730759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.730759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.793363 (E_RNA) where: Base-Base interactions energy: -347.633 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.127 local terms energy: -187.033130 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -49.013 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: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -437.269658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.269658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.606139 (E_RNA) where: Base-Base interactions energy: -274.970 where: short stacking energy: -120.234 Base-Backbone interact. energy: 0.087 local terms energy: -162.723057 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -411.938767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.938767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.152991 (E_RNA) where: Base-Base interactions energy: -254.414 where: short stacking energy: -128.869 Base-Backbone interact. energy: -0.290 local terms energy: -157.448606 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -400.435949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.435949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.506655 (E_RNA) where: Base-Base interactions energy: -249.898 where: short stacking energy: -117.616 Base-Backbone interact. energy: -1.105 local terms energy: -149.503323 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -25.910 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: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -359.620548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.620548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.740214 (E_RNA) where: Base-Base interactions energy: -220.628 where: short stacking energy: -93.764 Base-Backbone interact. energy: -0.314 local terms energy: -138.798717 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -698.025902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.025902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.569206 (E_RNA) where: Base-Base interactions energy: -487.897 where: short stacking energy: -226.106 Base-Backbone interact. energy: 0.301 local terms energy: -210.972935 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -59.200 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -682.324490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.324490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.494600 (E_RNA) where: Base-Base interactions energy: -467.954 where: short stacking energy: -207.211 Base-Backbone interact. energy: -0.729 local terms energy: -213.811791 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -58.622 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: 319 Temperature: 1.000000 Total energy: -620.530964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.530964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.518708 (E_RNA) where: Base-Base interactions energy: -429.172 where: short stacking energy: -177.559 Base-Backbone interact. energy: -0.579 local terms energy: -200.768006 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 9.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -613.489128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.489128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.968107 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.698 local terms energy: -196.011365 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -522.640175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.640175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.470890 (E_RNA) where: Base-Base interactions energy: -350.642 where: short stacking energy: -158.923 Base-Backbone interact. energy: -1.239 local terms energy: -171.589429 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -490.403066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.630978 (E_RNA) where: Base-Base interactions energy: -318.133 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.487 local terms energy: -172.011339 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -40.451 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -438.090580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.090580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.294521 (E_RNA) where: Base-Base interactions energy: -286.368 where: short stacking energy: -120.957 Base-Backbone interact. energy: -1.510 local terms energy: -150.416808 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -18.174 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: 319 Temperature: 1.250000 Total energy: -462.582256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.582256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.026089 (E_RNA) where: Base-Base interactions energy: -312.189 where: short stacking energy: -135.930 Base-Backbone interact. energy: 0.483 local terms energy: -151.319831 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -387.757107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.757107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.206648 (E_RNA) where: Base-Base interactions energy: -244.983 where: short stacking energy: -106.319 Base-Backbone interact. energy: 1.265 local terms energy: -144.488260 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -390.324881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.324881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.347787 (E_RNA) where: Base-Base interactions energy: -247.082 where: short stacking energy: -124.188 Base-Backbone interact. energy: 2.103 local terms energy: -145.368967 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -25.224 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: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -680.659233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.659233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.337803 (E_RNA) where: Base-Base interactions energy: -475.598 where: short stacking energy: -210.725 Base-Backbone interact. energy: 1.636 local terms energy: -207.375474 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -58.865 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: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -658.960668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.960668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.197889 (E_RNA) where: Base-Base interactions energy: -450.589 where: short stacking energy: -215.286 Base-Backbone interact. energy: 0.652 local terms energy: -209.261058 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -57.910 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: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -632.498591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.498591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.525166 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -191.278 Base-Backbone interact. energy: -0.387 local terms energy: -192.436331 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -52.210 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: 320 Temperature: 1.050000 Total energy: -599.770682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.879913 (E_RNA) where: Base-Base interactions energy: -416.176 where: short stacking energy: -175.536 Base-Backbone interact. energy: -0.604 local terms energy: -192.099143 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -545.757110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.757110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.092542 (E_RNA) where: Base-Base interactions energy: -367.754 where: short stacking energy: -166.198 Base-Backbone interact. energy: -1.911 local terms energy: -176.427976 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -494.755649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.755649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.831088 (E_RNA) where: Base-Base interactions energy: -311.382 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.644 local terms energy: -182.805291 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -44.466 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: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -492.661714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.661714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.706989 (E_RNA) where: Base-Base interactions energy: -317.147 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.415 local terms energy: -176.144674 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -420.446147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.446147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.467950 (E_RNA) where: Base-Base interactions energy: -263.202 where: short stacking energy: -122.003 Base-Backbone interact. energy: -0.517 local terms energy: -156.748921 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -24.786 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: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -396.281075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.281075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.796728 (E_RNA) where: Base-Base interactions energy: -244.811 where: short stacking energy: -119.938 Base-Backbone interact. energy: -0.503 local terms energy: -151.482812 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -366.867399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.867399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.131556 (E_RNA) where: Base-Base interactions energy: -219.178 where: short stacking energy: -103.193 Base-Backbone interact. energy: -0.667 local terms energy: -147.286751 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -16.880 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: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -672.534557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.534557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.438697 (E_RNA) where: Base-Base interactions energy: -471.006 where: short stacking energy: -219.877 Base-Backbone interact. energy: -0.947 local terms energy: -201.485484 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -664.760773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.760773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.311237 (E_RNA) where: Base-Base interactions energy: -453.203 where: short stacking energy: -205.676 Base-Backbone interact. energy: -0.941 local terms energy: -211.167416 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -58.566 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -631.612101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.612101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.662232 (E_RNA) where: Base-Base interactions energy: -450.577 where: short stacking energy: -180.677 Base-Backbone interact. energy: -0.371 local terms energy: -180.714065 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -604.327427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.327427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.974809 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.593 local terms energy: -185.106017 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -551.474131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.474131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.398043 (E_RNA) where: Base-Base interactions energy: -370.064 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.809 local terms energy: -181.524941 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -511.556852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.556852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.600041 (E_RNA) where: Base-Base interactions energy: -318.246 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.328 local terms energy: -193.026531 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -41.621 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: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -465.731857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.731857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.218793 (E_RNA) where: Base-Base interactions energy: -312.074 where: short stacking energy: -129.378 Base-Backbone interact. energy: -1.733 local terms energy: -153.412173 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -402.498676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.498676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.698410 (E_RNA) where: Base-Base interactions energy: -256.924 where: short stacking energy: -128.695 Base-Backbone interact. energy: -0.453 local terms energy: -145.321460 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -23.477 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: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -417.348317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.348317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.881034 (E_RNA) where: Base-Base interactions energy: -276.790 where: short stacking energy: -122.026 Base-Backbone interact. energy: -0.046 local terms energy: -141.045253 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -17.603 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -341.288261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.288261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.458905 (E_RNA) where: Base-Base interactions energy: -217.702 where: short stacking energy: -109.710 Base-Backbone interact. energy: 0.153 local terms energy: -123.910291 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -15.112 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: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -678.854719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.854719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.092342 (E_RNA) where: Base-Base interactions energy: -466.081 where: short stacking energy: -196.058 Base-Backbone interact. energy: -0.341 local terms energy: -212.670794 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -57.629 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: 322 Temperature: 0.950000 Total energy: -672.810299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.810299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.711870 (E_RNA) where: Base-Base interactions energy: -479.569 where: short stacking energy: -225.280 Base-Backbone interact. energy: -0.095 local terms energy: -194.048363 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -58.556 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -631.392891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.392891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.600191 (E_RNA) where: Base-Base interactions energy: -447.578 where: short stacking energy: -180.449 Base-Backbone interact. energy: 0.175 local terms energy: -184.197137 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -614.268097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.268097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.080244 (E_RNA) where: Base-Base interactions energy: -434.136 where: short stacking energy: -187.414 Base-Backbone interact. energy: -0.392 local terms energy: -189.552145 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 9.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -533.947235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.947235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.159745 (E_RNA) where: Base-Base interactions energy: -355.461 where: short stacking energy: -156.881 Base-Backbone interact. energy: 0.194 local terms energy: -178.892334 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -38.985 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: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -453.403176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.403176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.057602 (E_RNA) where: Base-Base interactions energy: -287.907 where: short stacking energy: -139.439 Base-Backbone interact. energy: 0.489 local terms energy: -166.639712 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -37.498 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: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -471.944506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.944506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.426662 (E_RNA) where: Base-Base interactions energy: -321.745 where: short stacking energy: -130.975 Base-Backbone interact. energy: -0.954 local terms energy: -149.728323 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -30.940 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: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -459.629295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.629295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.657773 (E_RNA) where: Base-Base interactions energy: -298.813 where: short stacking energy: -140.900 Base-Backbone interact. energy: -0.417 local terms energy: -160.427025 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -33.564 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: 322 Temperature: 1.300000 Total energy: -410.221413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.221413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.441837 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -122.609 Base-Backbone interact. energy: -1.453 local terms energy: -140.381877 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -338.942467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.942467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.290732 (E_RNA) where: Base-Base interactions energy: -214.713 where: short stacking energy: -104.119 Base-Backbone interact. energy: -2.225 local terms energy: -122.351979 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -14.573 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: 323 Temperature: 0.900000 Total energy: -679.966037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.966037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.083731 (E_RNA) where: Base-Base interactions energy: -466.151 where: short stacking energy: -208.984 Base-Backbone interact. energy: 0.737 local terms energy: -214.669326 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -56.334 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -679.923503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.923503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.287552 (E_RNA) where: Base-Base interactions energy: -469.134 where: short stacking energy: -209.565 Base-Backbone interact. energy: -0.382 local terms energy: -210.771032 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -61.635 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -635.232827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.232827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.404773 (E_RNA) where: Base-Base interactions energy: -448.670 where: short stacking energy: -186.438 Base-Backbone interact. energy: -1.279 local terms energy: -185.455349 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -48.348 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: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -592.111108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.111108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.474136 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -180.635 Base-Backbone interact. energy: -0.681 local terms energy: -186.486815 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 10.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -527.621270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.621270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.631148 (E_RNA) where: Base-Base interactions energy: -348.952 where: short stacking energy: -163.140 Base-Backbone interact. energy: 1.662 local terms energy: -180.340335 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -41.207 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: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -484.153091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.153091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.182399 (E_RNA) where: Base-Base interactions energy: -320.830 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.491 local terms energy: -163.861453 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -425.645744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.645744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.667125 (E_RNA) where: Base-Base interactions energy: -270.463 where: short stacking energy: -126.155 Base-Backbone interact. energy: 0.956 local terms energy: -156.160127 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -28.396 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: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -462.408931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.408931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.664188 (E_RNA) where: Base-Base interactions energy: -293.553 where: short stacking energy: -138.171 Base-Backbone interact. energy: -0.539 local terms energy: -168.572162 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -443.438167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.438167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.588436 (E_RNA) where: Base-Base interactions energy: -311.009 where: short stacking energy: -131.133 Base-Backbone interact. energy: -0.200 local terms energy: -132.379535 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -350.854764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.854764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.470804 (E_RNA) where: Base-Base interactions energy: -213.588 where: short stacking energy: -113.935 Base-Backbone interact. energy: 1.214 local terms energy: -139.096810 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -17.938 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: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -681.352348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.352348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.554021 (E_RNA) where: Base-Base interactions energy: -477.157 where: short stacking energy: -209.917 Base-Backbone interact. energy: 1.084 local terms energy: -205.480835 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -56.946 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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -658.043273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.043273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.519628 (E_RNA) where: Base-Base interactions energy: -446.574 where: short stacking energy: -209.999 Base-Backbone interact. energy: -0.721 local terms energy: -211.224653 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -57.578 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -628.873431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.873431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.567959 (E_RNA) where: Base-Base interactions energy: -449.366 where: short stacking energy: -196.834 Base-Backbone interact. energy: -0.357 local terms energy: -179.845746 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -45.841 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: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -619.367362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.367362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.913325 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -188.975 Base-Backbone interact. energy: -0.972 local terms energy: -193.128768 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -54.598 Dist. restrs. and SS energy: 10.546 (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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -560.297305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.297305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.641989 (E_RNA) where: Base-Base interactions energy: -368.765 where: short stacking energy: -172.912 Base-Backbone interact. energy: -1.222 local terms energy: -190.654852 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -39.861 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -484.483693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.483693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.804776 (E_RNA) where: Base-Base interactions energy: -320.764 where: short stacking energy: -140.865 Base-Backbone interact. energy: 0.179 local terms energy: -164.220100 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -430.903554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.903554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.125973 (E_RNA) where: Base-Base interactions energy: -272.557 where: short stacking energy: -132.369 Base-Backbone interact. energy: 0.075 local terms energy: -158.643878 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -31.613 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: 324 Temperature: 1.250000 Total energy: -417.520906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.520906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.616873 (E_RNA) where: Base-Base interactions energy: -275.195 where: short stacking energy: -117.994 Base-Backbone interact. energy: -0.616 local terms energy: -141.805438 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -29.710 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: 324 Temperature: 1.300000 Total energy: -469.170371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.170371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.415001 (E_RNA) where: Base-Base interactions energy: -301.839 where: short stacking energy: -130.228 Base-Backbone interact. energy: -0.570 local terms energy: -167.006083 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -348.714486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.714486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.718858 (E_RNA) where: Base-Base interactions energy: -213.727 where: short stacking energy: -85.886 Base-Backbone interact. energy: 0.386 local terms energy: -135.378488 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -9.373 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: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -668.098808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.098808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.665163 (E_RNA) where: Base-Base interactions energy: -452.360 where: short stacking energy: -203.187 Base-Backbone interact. energy: -0.568 local terms energy: -215.736484 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -657.665039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.665039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.818926 (E_RNA) where: Base-Base interactions energy: -465.238 where: short stacking energy: -212.094 Base-Backbone interact. energy: 0.865 local terms energy: -193.445921 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -59.458 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -641.388363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.388363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.612603 (E_RNA) where: Base-Base interactions energy: -445.333 where: short stacking energy: -200.250 Base-Backbone interact. energy: -0.660 local terms energy: -195.619967 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -595.709614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.709614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.885989 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -171.166 Base-Backbone interact. energy: -1.409 local terms energy: -187.047468 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -560.042838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.042838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.043082 (E_RNA) where: Base-Base interactions energy: -375.638 where: short stacking energy: -172.895 Base-Backbone interact. energy: 0.464 local terms energy: -184.869850 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -490.830111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.830111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.895529 (E_RNA) where: Base-Base interactions energy: -325.126 where: short stacking energy: -151.423 Base-Backbone interact. energy: -0.618 local terms energy: -165.151318 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -37.911 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: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -466.502352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.502352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.616345 (E_RNA) where: Base-Base interactions energy: -318.115 where: short stacking energy: -157.500 Base-Backbone interact. energy: 0.705 local terms energy: -149.206745 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -40.823 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: 325 Temperature: 1.250000 Total energy: -442.623647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.623647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.470151 (E_RNA) where: Base-Base interactions energy: -296.229 where: short stacking energy: -126.370 Base-Backbone interact. energy: -1.630 local terms energy: -145.611128 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -399.603211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.603211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.274815 (E_RNA) where: Base-Base interactions energy: -257.630 where: short stacking energy: -116.822 Base-Backbone interact. energy: -0.375 local terms energy: -142.269856 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -341.845375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.845375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.922032 (E_RNA) where: Base-Base interactions energy: -221.772 where: short stacking energy: -104.638 Base-Backbone interact. energy: -0.205 local terms energy: -119.944415 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -17.284 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: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -681.170416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.170416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.722102 (E_RNA) where: Base-Base interactions energy: -462.822 where: short stacking energy: -212.998 Base-Backbone interact. energy: -0.849 local terms energy: -218.050508 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -59.799 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: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -671.372350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.372350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.385633 (E_RNA) where: Base-Base interactions energy: -466.760 where: short stacking energy: -214.522 Base-Backbone interact. energy: -0.040 local terms energy: -204.585330 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -59.599 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -633.395911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.395911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.443707 (E_RNA) where: Base-Base interactions energy: -440.054 where: short stacking energy: -176.457 Base-Backbone interact. energy: -0.700 local terms energy: -192.689231 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -46.852 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: 326 Temperature: 1.050000 Total energy: -596.277698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.277698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.056975 (E_RNA) where: Base-Base interactions energy: -435.743 where: short stacking energy: -179.214 Base-Backbone interact. energy: -1.029 local terms energy: -169.285204 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 9.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -507.048038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.048038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.122962 (E_RNA) where: Base-Base interactions energy: -336.017 where: short stacking energy: -133.138 Base-Backbone interact. energy: -1.739 local terms energy: -169.367297 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -445.308952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.308952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.428402 (E_RNA) where: Base-Base interactions energy: -279.774 where: short stacking energy: -132.612 Base-Backbone interact. energy: 0.039 local terms energy: -165.692632 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -426.509471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.509471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.572648 (E_RNA) where: Base-Base interactions energy: -281.935 where: short stacking energy: -115.465 Base-Backbone interact. energy: 0.879 local terms energy: -145.516408 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -21.263 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: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -449.392723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.392723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.770777 (E_RNA) where: Base-Base interactions energy: -284.304 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.495 local terms energy: -164.971361 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -40.420 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: 326 Temperature: 1.300000 Total energy: -344.459386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.459386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.509852 (E_RNA) where: Base-Base interactions energy: -201.446 where: short stacking energy: -95.743 Base-Backbone interact. energy: 0.562 local terms energy: -143.626230 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -17.994 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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -356.883238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.883238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.151829 (E_RNA) where: Base-Base interactions energy: -218.991 where: short stacking energy: -119.543 Base-Backbone interact. energy: -0.145 local terms energy: -138.016276 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -685.791647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.791647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.496897 (E_RNA) where: Base-Base interactions energy: -484.990 where: short stacking energy: -219.417 Base-Backbone interact. energy: 4.979 local terms energy: -206.485777 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -60.197 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: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -676.192919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.192919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.395217 (E_RNA) where: Base-Base interactions energy: -452.391 where: short stacking energy: -204.680 Base-Backbone interact. energy: -0.220 local terms energy: -223.783537 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -53.403 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -651.324328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.324328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.698260 (E_RNA) where: Base-Base interactions energy: -456.830 where: short stacking energy: -188.621 Base-Backbone interact. energy: -0.603 local terms energy: -194.265014 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -590.536948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.536948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.499209 (E_RNA) where: Base-Base interactions energy: -413.636 where: short stacking energy: -171.791 Base-Backbone interact. energy: -1.149 local terms energy: -184.714598 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 8.962 (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: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -511.466220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.466220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.791747 (E_RNA) where: Base-Base interactions energy: -338.667 where: short stacking energy: -149.081 Base-Backbone interact. energy: -0.050 local terms energy: -173.075141 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -35.882 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: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -440.163909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.163909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.241924 (E_RNA) where: Base-Base interactions energy: -283.446 where: short stacking energy: -130.053 Base-Backbone interact. energy: 1.866 local terms energy: -158.661301 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -31.064 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: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -456.311167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.311167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.487717 (E_RNA) where: Base-Base interactions energy: -279.257 where: short stacking energy: -128.094 Base-Backbone interact. energy: -0.773 local terms energy: -176.457522 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -406.423978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.423978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.510339 (E_RNA) where: Base-Base interactions energy: -248.770 where: short stacking energy: -135.992 Base-Backbone interact. energy: -0.070 local terms energy: -157.671070 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -335.821700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.821700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.929136 (E_RNA) where: Base-Base interactions energy: -189.283 where: short stacking energy: -91.330 Base-Backbone interact. energy: -0.383 local terms energy: -146.263400 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -16.222 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: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -343.268951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.268951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.448371 (E_RNA) where: Base-Base interactions energy: -199.600 where: short stacking energy: -94.697 Base-Backbone interact. energy: 2.699 local terms energy: -146.547130 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -15.425 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: 328 Temperature: 0.900000 Total energy: -677.367192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.367192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.708283 (E_RNA) where: Base-Base interactions energy: -466.220 where: short stacking energy: -206.656 Base-Backbone interact. energy: -0.888 local terms energy: -210.600628 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -59.561 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: 328 Temperature: 0.950000 Total energy: -659.041659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.041659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.579100 (E_RNA) where: Base-Base interactions energy: -460.434 where: short stacking energy: -197.011 Base-Backbone interact. energy: 1.020 local terms energy: -200.165315 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -52.729 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: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -611.476303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.476303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.454487 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -185.902 Base-Backbone interact. energy: -2.041 local terms energy: -184.458947 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 8.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -610.232590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.232590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.705783 (E_RNA) where: Base-Base interactions energy: -434.650 where: short stacking energy: -176.594 Base-Backbone interact. energy: -0.886 local terms energy: -175.169544 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -38.526 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: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -517.759304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.759304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.797654 (E_RNA) where: Base-Base interactions energy: -346.345 where: short stacking energy: -152.054 Base-Backbone interact. energy: -1.657 local terms energy: -170.795589 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -456.186175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.186175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.627896 (E_RNA) where: Base-Base interactions energy: -295.491 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.891 local terms energy: -160.245499 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -447.320087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.320087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.404615 (E_RNA) where: Base-Base interactions energy: -296.309 where: short stacking energy: -140.963 Base-Backbone interact. energy: -1.127 local terms energy: -149.968844 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -371.719279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.719279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.843876 (E_RNA) where: Base-Base interactions energy: -230.774 where: short stacking energy: -108.037 Base-Backbone interact. energy: -0.362 local terms energy: -140.707316 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -386.227492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.227492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.327458 (E_RNA) where: Base-Base interactions energy: -238.865 where: short stacking energy: -105.506 Base-Backbone interact. energy: -0.578 local terms energy: -146.884220 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -16.545 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: 328 Temperature: 1.350000 Total energy: -342.071323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.071323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.071900 (E_RNA) where: Base-Base interactions energy: -203.505 where: short stacking energy: -95.156 Base-Backbone interact. energy: 0.523 local terms energy: -139.090179 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -17.554 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -678.839680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.839680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.382316 (E_RNA) where: Base-Base interactions energy: -465.740 where: short stacking energy: -207.355 Base-Backbone interact. energy: 0.463 local terms energy: -214.105394 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -57.142 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -666.933261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.933261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.204424 (E_RNA) where: Base-Base interactions energy: -465.921 where: short stacking energy: -207.058 Base-Backbone interact. energy: -0.242 local terms energy: -201.042076 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -56.019 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -628.403536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.403536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.903619 (E_RNA) where: Base-Base interactions energy: -449.097 where: short stacking energy: -187.535 Base-Backbone interact. energy: -0.178 local terms energy: -188.628811 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -54.068 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: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -616.646909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.646909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.692942 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -173.194 Base-Backbone interact. energy: -1.050 local terms energy: -188.392596 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -559.512920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.512920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.521628 (E_RNA) where: Base-Base interactions energy: -386.140 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.653 local terms energy: -172.729113 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -42.526 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: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -454.963927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.963927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.135379 (E_RNA) where: Base-Base interactions energy: -299.748 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.238 local terms energy: -155.149647 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -428.294681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.294681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.671346 (E_RNA) where: Base-Base interactions energy: -281.919 where: short stacking energy: -133.389 Base-Backbone interact. energy: -0.556 local terms energy: -146.197166 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -31.810 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: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -429.614527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.614527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.639505 (E_RNA) where: Base-Base interactions energy: -270.685 where: short stacking energy: -120.217 Base-Backbone interact. energy: -0.290 local terms energy: -158.665061 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -338.034411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.034411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.248372 (E_RNA) where: Base-Base interactions energy: -207.289 where: short stacking energy: -95.305 Base-Backbone interact. energy: -0.459 local terms energy: -130.500640 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -366.487964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.487964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.793369 (E_RNA) where: Base-Base interactions energy: -219.577 where: short stacking energy: -118.625 Base-Backbone interact. energy: -0.320 local terms energy: -146.896924 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -681.197324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.197324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.412194 (E_RNA) where: Base-Base interactions energy: -471.384 where: short stacking energy: -209.383 Base-Backbone interact. energy: -0.882 local terms energy: -209.145903 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -56.473 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: 330 Temperature: 0.950000 Total energy: -674.961790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.961790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.394708 (E_RNA) where: Base-Base interactions energy: -465.021 where: short stacking energy: -203.082 Base-Backbone interact. energy: 0.480 local terms energy: -210.853118 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -622.682616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.682616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.118930 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -191.985 Base-Backbone interact. energy: 0.180 local terms energy: -199.270031 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -597.846997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.846997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.225515 (E_RNA) where: Base-Base interactions energy: -419.853 where: short stacking energy: -176.216 Base-Backbone interact. energy: -1.777 local terms energy: -176.595741 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -543.778938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.778938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.032978 (E_RNA) where: Base-Base interactions energy: -368.711 where: short stacking energy: -161.336 Base-Backbone interact. energy: -1.284 local terms energy: -174.037995 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -465.823061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.823061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.216406 (E_RNA) where: Base-Base interactions energy: -295.645 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.276 local terms energy: -170.295161 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -443.171252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.171252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.716980 (E_RNA) where: Base-Base interactions energy: -287.127 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.168 local terms energy: -156.421776 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -425.590067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.590067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.153031 (E_RNA) where: Base-Base interactions energy: -272.648 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.256 local terms energy: -153.249341 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -359.602370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.602370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.899094 (E_RNA) where: Base-Base interactions energy: -212.709 where: short stacking energy: -109.592 Base-Backbone interact. energy: -0.399 local terms energy: -146.790918 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -323.674357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.674357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.355286 (E_RNA) where: Base-Base interactions energy: -190.283 where: short stacking energy: -95.401 Base-Backbone interact. energy: -0.922 local terms energy: -133.150045 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -683.846844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.846844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.474330 (E_RNA) where: Base-Base interactions energy: -465.480 where: short stacking energy: -210.972 Base-Backbone interact. energy: 0.981 local terms energy: -219.975736 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -61.141 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: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -681.650954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.650954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.251380 (E_RNA) where: Base-Base interactions energy: -461.422 where: short stacking energy: -213.203 Base-Backbone interact. energy: -0.683 local terms energy: -220.146010 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -60.884 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: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -604.785193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.785193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.132600 (E_RNA) where: Base-Base interactions energy: -415.929 where: short stacking energy: -181.679 Base-Backbone interact. energy: -0.764 local terms energy: -199.439126 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 11.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -580.923991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.923991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.117367 (E_RNA) where: Base-Base interactions energy: -387.138 where: short stacking energy: -182.975 Base-Backbone interact. energy: -0.663 local terms energy: -193.315742 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -607.183786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.183786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.478417 (E_RNA) where: Base-Base interactions energy: -427.179 where: short stacking energy: -177.794 Base-Backbone interact. energy: -0.910 local terms energy: -179.389102 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -457.609150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.609150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.786229 (E_RNA) where: Base-Base interactions energy: -295.160 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.447 local terms energy: -162.179076 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -35.430 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: 331 Temperature: 1.200000 Total energy: -454.139159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.139159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.388410 (E_RNA) where: Base-Base interactions energy: -293.145 where: short stacking energy: -139.797 Base-Backbone interact. energy: -0.971 local terms energy: -160.272445 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -384.298106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.298106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.491983 (E_RNA) where: Base-Base interactions energy: -231.725 where: short stacking energy: -109.944 Base-Backbone interact. energy: -0.091 local terms energy: -152.675314 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -344.009046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.009046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.667372 (E_RNA) where: Base-Base interactions energy: -204.507 where: short stacking energy: -98.744 Base-Backbone interact. energy: -0.579 local terms energy: -139.581426 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -16.478 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -320.980308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.980308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.208161 (E_RNA) where: Base-Base interactions energy: -210.901 where: short stacking energy: -89.593 Base-Backbone interact. energy: -0.838 local terms energy: -109.468948 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -677.174792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.174792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.881031 (E_RNA) where: Base-Base interactions energy: -464.200 where: short stacking energy: -210.632 Base-Backbone interact. energy: -0.074 local terms energy: -213.607283 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -665.552159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.552159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.904771 (E_RNA) where: Base-Base interactions energy: -459.769 where: short stacking energy: -208.895 Base-Backbone interact. energy: -0.170 local terms energy: -205.966054 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -54.510 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -614.901827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.901827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.028383 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -187.770 Base-Backbone interact. energy: -1.203 local terms energy: -195.944504 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -586.937660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.937660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205711 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -179.871 Base-Backbone interact. energy: 0.445 local terms energy: -185.778685 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -602.467831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.467831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.637017 (E_RNA) where: Base-Base interactions energy: -414.507 where: short stacking energy: -163.999 Base-Backbone interact. energy: 0.071 local terms energy: -188.201527 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -480.498134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.498134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.678333 (E_RNA) where: Base-Base interactions energy: -306.350 where: short stacking energy: -139.014 Base-Backbone interact. energy: -0.250 local terms energy: -174.077912 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -33.620 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: 332 Temperature: 1.200000 Total energy: -463.891255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.891255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.980546 (E_RNA) where: Base-Base interactions energy: -306.271 where: short stacking energy: -124.916 Base-Backbone interact. energy: 1.027 local terms energy: -158.737360 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -453.405721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.405721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.764928 (E_RNA) where: Base-Base interactions energy: -295.259 where: short stacking energy: -138.225 Base-Backbone interact. energy: 1.984 local terms energy: -160.489962 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -35.780 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: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -386.274934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.274934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.380518 (E_RNA) where: Base-Base interactions energy: -243.178 where: short stacking energy: -109.232 Base-Backbone interact. energy: -0.364 local terms energy: -142.838513 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -24.355 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: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -342.336921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.336921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.528189 (E_RNA) where: Base-Base interactions energy: -210.520 where: short stacking energy: -98.285 Base-Backbone interact. energy: -0.320 local terms energy: -131.688256 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -18.867 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: 333 Temperature: 0.900000 Total energy: -673.671630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.671630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.675172 (E_RNA) where: Base-Base interactions energy: -456.041 where: short stacking energy: -207.646 Base-Backbone interact. energy: -0.436 local terms energy: -217.198156 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -663.550910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.550910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.221554 (E_RNA) where: Base-Base interactions energy: -466.758 where: short stacking energy: -206.689 Base-Backbone interact. energy: -0.432 local terms energy: -197.032274 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -49.686 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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -626.956247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.956247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.132992 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -187.244 Base-Backbone interact. energy: -1.619 local terms energy: -197.548840 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 10.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -604.669462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.669462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.089747 (E_RNA) where: Base-Base interactions energy: -416.560 where: short stacking energy: -173.556 Base-Backbone interact. energy: -0.567 local terms energy: -187.963232 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -554.677776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.677776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.008323 (E_RNA) where: Base-Base interactions energy: -390.667 where: short stacking energy: -172.213 Base-Backbone interact. energy: -2.091 local terms energy: -162.250006 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -44.455 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: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -495.995073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.995073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.096715 (E_RNA) where: Base-Base interactions energy: -332.287 where: short stacking energy: -141.487 Base-Backbone interact. energy: 2.005 local terms energy: -165.814014 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -451.240068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.240068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.745365 (E_RNA) where: Base-Base interactions energy: -288.852 where: short stacking energy: -145.201 Base-Backbone interact. energy: -0.091 local terms energy: -162.802836 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -443.838516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.838516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.160918 (E_RNA) where: Base-Base interactions energy: -294.608 where: short stacking energy: -129.631 Base-Backbone interact. energy: -0.891 local terms energy: -148.662364 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -367.920659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.920659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.138182 (E_RNA) where: Base-Base interactions energy: -234.114 where: short stacking energy: -113.613 Base-Backbone interact. energy: -0.355 local terms energy: -133.669477 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -24.766 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: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -347.546124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.546124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.925303 (E_RNA) where: Base-Base interactions energy: -208.695 where: short stacking energy: -94.931 Base-Backbone interact. energy: -0.008 local terms energy: -139.222550 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -677.168250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.168250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.012887 (E_RNA) where: Base-Base interactions energy: -467.847 where: short stacking energy: -214.680 Base-Backbone interact. energy: 2.315 local terms energy: -212.480409 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -54.362 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -654.805990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.805990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.065227 (E_RNA) where: Base-Base interactions energy: -438.048 where: short stacking energy: -196.837 Base-Backbone interact. energy: 0.056 local terms energy: -217.073279 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -58.947 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -627.005403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.005403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.390293 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -192.178 Base-Backbone interact. energy: -1.031 local terms energy: -198.803076 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 10.385 (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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -611.142874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.142874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.314073 (E_RNA) where: Base-Base interactions energy: -417.302 where: short stacking energy: -169.103 Base-Backbone interact. energy: -1.753 local terms energy: -192.259150 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -555.264841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.264841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.429568 (E_RNA) where: Base-Base interactions energy: -365.754 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.411 local terms energy: -189.264386 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -537.385048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.385048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.481503 (E_RNA) where: Base-Base interactions energy: -379.816 where: short stacking energy: -181.381 Base-Backbone interact. energy: -0.641 local terms energy: -157.024065 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -43.563 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: 334 Temperature: 1.200000 Total energy: -488.774100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.774100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.828793 (E_RNA) where: Base-Base interactions energy: -330.904 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.479 local terms energy: -157.445005 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -33.934 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: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -385.459231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.459231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.782366 (E_RNA) where: Base-Base interactions energy: -236.355 where: short stacking energy: -109.248 Base-Backbone interact. energy: -0.885 local terms energy: -148.542626 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -342.731328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.731328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.860063 (E_RNA) where: Base-Base interactions energy: -209.015 where: short stacking energy: -101.531 Base-Backbone interact. energy: 0.890 local terms energy: -134.735016 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -23.639 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: 334 Temperature: 1.350000 Total energy: -353.634180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.634180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.969206 (E_RNA) where: Base-Base interactions energy: -205.629 where: short stacking energy: -103.967 Base-Backbone interact. energy: 1.278 local terms energy: -149.617725 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -681.524237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.524237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.769224 (E_RNA) where: Base-Base interactions energy: -458.513 where: short stacking energy: -209.250 Base-Backbone interact. energy: -0.379 local terms energy: -222.876784 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -57.378 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -655.056857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.056857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.594799 (E_RNA) where: Base-Base interactions energy: -443.400 where: short stacking energy: -196.381 Base-Backbone interact. energy: 0.383 local terms energy: -212.578177 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -53.697 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -623.277607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.277607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.335294 (E_RNA) where: Base-Base interactions energy: -437.733 where: short stacking energy: -189.963 Base-Backbone interact. energy: -0.392 local terms energy: -195.210095 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 10.058 (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: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -614.000841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.000841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.632032 (E_RNA) where: Base-Base interactions energy: -426.358 where: short stacking energy: -185.478 Base-Backbone interact. energy: -0.906 local terms energy: -187.368055 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -568.794835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.794835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.836803 (E_RNA) where: Base-Base interactions energy: -380.451 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.488 local terms energy: -187.897783 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -42.746 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: 335 Temperature: 1.150000 Total energy: -456.208383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.208383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.420977 (E_RNA) where: Base-Base interactions energy: -294.396 where: short stacking energy: -144.489 Base-Backbone interact. energy: -0.778 local terms energy: -161.247055 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -518.741797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.741797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.197832 (E_RNA) where: Base-Base interactions energy: -353.443 where: short stacking energy: -153.004 Base-Backbone interact. energy: 0.994 local terms energy: -166.748371 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -43.864 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: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -362.541811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.541811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.964941 (E_RNA) where: Base-Base interactions energy: -217.047 where: short stacking energy: -93.137 Base-Backbone interact. energy: -1.602 local terms energy: -144.316599 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -358.407101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.407101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.673917 (E_RNA) where: Base-Base interactions energy: -218.651 where: short stacking energy: -81.337 Base-Backbone interact. energy: -0.261 local terms energy: -139.761764 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -15.189 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: 335 Temperature: 1.350000 Total energy: -343.988616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.988616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.181007 (E_RNA) where: Base-Base interactions energy: -223.040 where: short stacking energy: -113.267 Base-Backbone interact. energy: 0.253 local terms energy: -121.393510 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -676.830982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.830982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.462416 (E_RNA) where: Base-Base interactions energy: -468.298 where: short stacking energy: -222.251 Base-Backbone interact. energy: -0.565 local terms energy: -208.599440 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -57.222 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -670.865448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.865448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.353514 (E_RNA) where: Base-Base interactions energy: -468.804 where: short stacking energy: -209.667 Base-Backbone interact. energy: -0.656 local terms energy: -201.894215 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -57.075 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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -611.638005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.638005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.289286 (E_RNA) where: Base-Base interactions energy: -423.842 where: short stacking energy: -179.740 Base-Backbone interact. energy: -1.562 local terms energy: -194.885652 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -51.920 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: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -601.888516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.888516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.249762 (E_RNA) where: Base-Base interactions energy: -414.391 where: short stacking energy: -186.512 Base-Backbone interact. energy: -1.347 local terms energy: -186.512567 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -560.076696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.076696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.216066 (E_RNA) where: Base-Base interactions energy: -381.584 where: short stacking energy: -170.636 Base-Backbone interact. energy: 0.312 local terms energy: -178.943542 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -428.807427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.807427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.201220 (E_RNA) where: Base-Base interactions energy: -270.999 where: short stacking energy: -124.580 Base-Backbone interact. energy: -0.550 local terms energy: -157.651944 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -512.414929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.414929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.689280 (E_RNA) where: Base-Base interactions energy: -360.844 where: short stacking energy: -153.989 Base-Backbone interact. energy: 0.047 local terms energy: -151.892260 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -365.778972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.778972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.951321 (E_RNA) where: Base-Base interactions energy: -233.455 where: short stacking energy: -95.427 Base-Backbone interact. energy: 0.457 local terms energy: -132.953184 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -14.844 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: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -350.093357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.093357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.733751 (E_RNA) where: Base-Base interactions energy: -209.524 where: short stacking energy: -102.750 Base-Backbone interact. energy: 3.131 local terms energy: -144.340773 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -346.847124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.847124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.028760 (E_RNA) where: Base-Base interactions energy: -221.513 where: short stacking energy: -102.774 Base-Backbone interact. energy: 0.858 local terms energy: -126.373486 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -677.266245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.266245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.703653 (E_RNA) where: Base-Base interactions energy: -456.406 where: short stacking energy: -199.742 Base-Backbone interact. energy: -0.515 local terms energy: -220.782931 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -57.417 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -680.734297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.734297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.163146 (E_RNA) where: Base-Base interactions energy: -473.356 where: short stacking energy: -213.267 Base-Backbone interact. energy: -0.495 local terms energy: -207.311343 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -53.382 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: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -619.996275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.996275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.225177 (E_RNA) where: Base-Base interactions energy: -446.472 where: short stacking energy: -196.066 Base-Backbone interact. energy: -0.997 local terms energy: -182.756827 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 10.229 (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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -602.533223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.533223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.829923 (E_RNA) where: Base-Base interactions energy: -409.350 where: short stacking energy: -179.059 Base-Backbone interact. energy: -0.190 local terms energy: -193.290142 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -562.970560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.970560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.081571 (E_RNA) where: Base-Base interactions energy: -385.428 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.657 local terms energy: -176.996612 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -514.255033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.255033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.419320 (E_RNA) where: Base-Base interactions energy: -326.341 where: short stacking energy: -154.623 Base-Backbone interact. energy: -1.661 local terms energy: -186.416477 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -453.212150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.212150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.625425 (E_RNA) where: Base-Base interactions energy: -277.100 where: short stacking energy: -126.408 Base-Backbone interact. energy: -0.404 local terms energy: -176.121624 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -373.118376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.118376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.303504 (E_RNA) where: Base-Base interactions energy: -217.268 where: short stacking energy: -113.307 Base-Backbone interact. energy: -1.378 local terms energy: -154.658030 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -362.980033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.980033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.242178 (E_RNA) where: Base-Base interactions energy: -225.100 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.901 local terms energy: -137.240471 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -326.040407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.040407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.210533 (E_RNA) where: Base-Base interactions energy: -188.763 where: short stacking energy: -84.012 Base-Backbone interact. energy: 0.044 local terms energy: -137.491804 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -676.553617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.553617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.138432 (E_RNA) where: Base-Base interactions energy: -469.955 where: short stacking energy: -208.779 Base-Backbone interact. energy: 2.443 local terms energy: -209.626516 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -55.062 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: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -672.408545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.408545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.696740 (E_RNA) where: Base-Base interactions energy: -461.024 where: short stacking energy: -203.959 Base-Backbone interact. energy: -0.537 local terms energy: -211.135155 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -605.116124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.116124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.548664 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -187.745 Base-Backbone interact. energy: 2.529 local terms energy: -188.925840 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -55.614 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: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -593.004149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.004149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.390310 (E_RNA) where: Base-Base interactions energy: -413.584 where: short stacking energy: -174.920 Base-Backbone interact. energy: -0.673 local terms energy: -179.133528 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -520.242485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.242485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.764117 (E_RNA) where: Base-Base interactions energy: -357.062 where: short stacking energy: -151.563 Base-Backbone interact. energy: -1.109 local terms energy: -162.593508 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -41.482 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: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -548.136392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.136392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.199499 (E_RNA) where: Base-Base interactions energy: -377.653 where: short stacking energy: -167.191 Base-Backbone interact. energy: -1.479 local terms energy: -169.068050 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -444.775805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.775805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.847967 (E_RNA) where: Base-Base interactions energy: -278.309 where: short stacking energy: -123.786 Base-Backbone interact. energy: -0.564 local terms energy: -165.974841 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -344.639632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.639632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.349978 (E_RNA) where: Base-Base interactions energy: -214.259 where: short stacking energy: -102.554 Base-Backbone interact. energy: -0.222 local terms energy: -130.868556 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -347.348834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.348834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.520607 (E_RNA) where: Base-Base interactions energy: -223.693 where: short stacking energy: -102.110 Base-Backbone interact. energy: -0.813 local terms energy: -123.014059 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -13.960 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: 338 Temperature: 1.350000 Total energy: -332.755218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.755218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.893599 (E_RNA) where: Base-Base interactions energy: -214.102 where: short stacking energy: -101.183 Base-Backbone interact. energy: -1.258 local terms energy: -117.533902 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -8.702 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: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -688.231008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.231008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.529297 (E_RNA) where: Base-Base interactions energy: -477.743 where: short stacking energy: -213.029 Base-Backbone interact. energy: 1.447 local terms energy: -212.233964 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -56.389 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -688.769514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.769514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.069568 (E_RNA) where: Base-Base interactions energy: -478.682 where: short stacking energy: -206.851 Base-Backbone interact. energy: 0.945 local terms energy: -211.332892 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -57.050 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -608.512993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.512993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.142563 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -181.860 Base-Backbone interact. energy: -0.012 local terms energy: -193.412844 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -47.432 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: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -608.013457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.013457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.266891 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -186.976 Base-Backbone interact. energy: 2.248 local terms energy: -181.634099 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -505.780194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.780194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.035963 (E_RNA) where: Base-Base interactions energy: -323.612 where: short stacking energy: -151.064 Base-Backbone interact. energy: 1.051 local terms energy: -184.475286 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -554.254703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.254703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.396923 (E_RNA) where: Base-Base interactions energy: -361.061 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.149 local terms energy: -193.186847 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -43.754 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: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -438.854376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.854376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.584544 (E_RNA) where: Base-Base interactions energy: -267.758 where: short stacking energy: -125.553 Base-Backbone interact. energy: -0.163 local terms energy: -171.664283 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -359.448106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.448106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.494499 (E_RNA) where: Base-Base interactions energy: -218.805 where: short stacking energy: -109.576 Base-Backbone interact. energy: 0.916 local terms energy: -141.605628 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -26.578 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: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -347.715785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.715785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.107702 (E_RNA) where: Base-Base interactions energy: -201.358 where: short stacking energy: -89.984 Base-Backbone interact. energy: -1.075 local terms energy: -145.674434 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -18.675 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: 339 Temperature: 1.350000 Total energy: -340.266396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.266396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.489603 (E_RNA) where: Base-Base interactions energy: -202.847 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.372 local terms energy: -137.270302 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -681.909806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.909806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.208489 (E_RNA) where: Base-Base interactions energy: -458.988 where: short stacking energy: -197.635 Base-Backbone interact. energy: 0.155 local terms energy: -223.375723 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -59.486 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: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -666.096888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.096888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.121404 (E_RNA) where: Base-Base interactions energy: -463.616 where: short stacking energy: -211.874 Base-Backbone interact. energy: 0.712 local terms energy: -203.217194 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -53.333 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: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -627.262258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.262258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.615359 (E_RNA) where: Base-Base interactions energy: -429.835 where: short stacking energy: -189.748 Base-Backbone interact. energy: -0.969 local terms energy: -196.811893 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -50.406 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: 340 Temperature: 1.050000 Total energy: -608.801418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.801418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.943166 (E_RNA) where: Base-Base interactions energy: -425.667 where: short stacking energy: -173.640 Base-Backbone interact. energy: 0.135 local terms energy: -193.411501 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -47.367 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: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -576.488207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.488207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598808 (E_RNA) where: Base-Base interactions energy: -389.228 where: short stacking energy: -175.764 Base-Backbone interact. energy: -1.300 local terms energy: -186.071525 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -467.863294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.863294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.419660 (E_RNA) where: Base-Base interactions energy: -302.193 where: short stacking energy: -131.602 Base-Backbone interact. energy: 1.601 local terms energy: -167.827943 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -428.542802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.542802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.377239 (E_RNA) where: Base-Base interactions energy: -247.437 where: short stacking energy: -127.261 Base-Backbone interact. energy: -0.363 local terms energy: -181.577478 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -23.944 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: 340 Temperature: 1.250000 Total energy: -377.538809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.538809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.639176 (E_RNA) where: Base-Base interactions energy: -249.043 where: short stacking energy: -125.176 Base-Backbone interact. energy: -1.120 local terms energy: -127.476530 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -16.384 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: 340 Temperature: 1.300000 Total energy: -344.665214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.665214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.885608 (E_RNA) where: Base-Base interactions energy: -216.750 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.339 local terms energy: -127.796762 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -331.652627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.652627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.763551 (E_RNA) where: Base-Base interactions energy: -203.002 where: short stacking energy: -84.707 Base-Backbone interact. energy: 0.982 local terms energy: -129.743322 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -11.764 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: 341 Temperature: 0.900000 Total energy: -690.313028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.313028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.260259 (E_RNA) where: Base-Base interactions energy: -465.126 where: short stacking energy: -205.455 Base-Backbone interact. energy: 0.774 local terms energy: -226.907874 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -631.934737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.934737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.320444 (E_RNA) where: Base-Base interactions energy: -443.992 where: short stacking energy: -179.633 Base-Backbone interact. energy: -1.025 local terms energy: -187.303625 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -650.989466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.989466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.015626 (E_RNA) where: Base-Base interactions energy: -454.003 where: short stacking energy: -203.962 Base-Backbone interact. energy: -0.365 local terms energy: -196.647966 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -52.150 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: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -575.635334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.635334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466732 (E_RNA) where: Base-Base interactions energy: -383.950 where: short stacking energy: -177.607 Base-Backbone interact. energy: -1.452 local terms energy: -191.064433 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -597.173049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.173049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.939700 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -181.910 Base-Backbone interact. energy: -1.554 local terms energy: -186.297489 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -51.800 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: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -438.863970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.863970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.973293 (E_RNA) where: Base-Base interactions energy: -302.023 where: short stacking energy: -126.085 Base-Backbone interact. energy: -0.718 local terms energy: -136.231758 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -468.273288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.273288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.929469 (E_RNA) where: Base-Base interactions energy: -311.496 where: short stacking energy: -142.585 Base-Backbone interact. energy: -1.240 local terms energy: -157.193921 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -373.219009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.219009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.251380 (E_RNA) where: Base-Base interactions energy: -241.685 where: short stacking energy: -123.576 Base-Backbone interact. energy: -0.561 local terms energy: -131.006098 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -18.077 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: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -329.567220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.567220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.684199 (E_RNA) where: Base-Base interactions energy: -212.987 where: short stacking energy: -103.686 Base-Backbone interact. energy: -0.699 local terms energy: -115.998865 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -350.642740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.642740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.707362 (E_RNA) where: Base-Base interactions energy: -226.019 where: short stacking energy: -110.334 Base-Backbone interact. energy: -0.573 local terms energy: -124.115582 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -20.476 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: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -640.320288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.320288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.552242 (E_RNA) where: Base-Base interactions energy: -437.330 where: short stacking energy: -175.247 Base-Backbone interact. energy: -1.573 local terms energy: -201.649124 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -48.796 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: 342 Temperature: 0.950000 Total energy: -671.915014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.915014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.971378 (E_RNA) where: Base-Base interactions energy: -470.719 where: short stacking energy: -217.219 Base-Backbone interact. energy: 1.304 local terms energy: -202.556052 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -56.838 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -599.851325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.851325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.088584 (E_RNA) where: Base-Base interactions energy: -394.017 where: short stacking energy: -181.397 Base-Backbone interact. energy: -1.777 local terms energy: -204.293985 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.682 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: 342 Temperature: 1.050000 Total energy: -625.586474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.586474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.688131 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -195.588 Base-Backbone interact. energy: -0.781 local terms energy: -187.195518 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -52.811 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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -595.532541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.532541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.009523 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -189.358 Base-Backbone interact. energy: -0.705 local terms energy: -182.978152 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 9.477 (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: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -452.273025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.273025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.314983 (E_RNA) where: Base-Base interactions energy: -283.933 where: short stacking energy: -128.120 Base-Backbone interact. energy: -0.190 local terms energy: -168.191782 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -38.882 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: 342 Temperature: 1.200000 Total energy: -494.198041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.198041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.054948 (E_RNA) where: Base-Base interactions energy: -329.211 where: short stacking energy: -142.849 Base-Backbone interact. energy: -0.859 local terms energy: -164.984181 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -378.898613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.898613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.040901 (E_RNA) where: Base-Base interactions energy: -232.016 where: short stacking energy: -110.754 Base-Backbone interact. energy: -0.309 local terms energy: -146.715581 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -22.056 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: 342 Temperature: 1.300000 Total energy: -348.488388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.488388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.629087 (E_RNA) where: Base-Base interactions energy: -236.621 where: short stacking energy: -93.582 Base-Backbone interact. energy: -0.393 local terms energy: -111.615016 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -3.322 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -328.431621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.431621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.679423 (E_RNA) where: Base-Base interactions energy: -190.646 where: short stacking energy: -82.798 Base-Backbone interact. energy: -0.922 local terms energy: -137.110772 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -651.004845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.004845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.252877 (E_RNA) where: Base-Base interactions energy: -448.515 where: short stacking energy: -207.823 Base-Backbone interact. energy: -0.122 local terms energy: -202.616440 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -49.853 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -660.644092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.644092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.048078 (E_RNA) where: Base-Base interactions energy: -450.352 where: short stacking energy: -203.657 Base-Backbone interact. energy: -0.537 local terms energy: -210.158859 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -59.875 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: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -595.853138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.853138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.049577 (E_RNA) where: Base-Base interactions energy: -406.041 where: short stacking energy: -167.912 Base-Backbone interact. energy: -1.511 local terms energy: -188.498051 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -628.984209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.984209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.642113 (E_RNA) where: Base-Base interactions energy: -436.040 where: short stacking energy: -193.285 Base-Backbone interact. energy: -0.944 local terms energy: -192.658548 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -597.378767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.378767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.790573 (E_RNA) where: Base-Base interactions energy: -424.781 where: short stacking energy: -183.757 Base-Backbone interact. energy: 0.607 local terms energy: -181.616913 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -481.395596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.395596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.466322 (E_RNA) where: Base-Base interactions energy: -311.959 where: short stacking energy: -149.343 Base-Backbone interact. energy: 1.371 local terms energy: -170.878761 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -424.009835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.009835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.292391 (E_RNA) where: Base-Base interactions energy: -247.849 where: short stacking energy: -116.092 Base-Backbone interact. energy: -0.271 local terms energy: -176.172476 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -31.764 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: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -345.998247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.998247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.163012 (E_RNA) where: Base-Base interactions energy: -206.552 where: short stacking energy: -100.292 Base-Backbone interact. energy: -0.478 local terms energy: -139.133260 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -17.052 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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -341.307570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.307570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.353342 (E_RNA) where: Base-Base interactions energy: -204.022 where: short stacking energy: -88.138 Base-Backbone interact. energy: -0.511 local terms energy: -136.820447 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -11.073 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: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -339.929601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.929601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.504632 (E_RNA) where: Base-Base interactions energy: -195.178 where: short stacking energy: -84.145 Base-Backbone interact. energy: -1.289 local terms energy: -144.037191 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -660.027119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.027119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.209300 (E_RNA) where: Base-Base interactions energy: -460.035 where: short stacking energy: -194.519 Base-Backbone interact. energy: -0.471 local terms energy: -199.703256 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -46.741 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: 344 Temperature: 0.950000 Total energy: -664.632638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.632638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.332983 (E_RNA) where: Base-Base interactions energy: -469.427 where: short stacking energy: -201.034 Base-Backbone interact. energy: 0.889 local terms energy: -196.795308 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -673.635102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.635102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.222246 (E_RNA) where: Base-Base interactions energy: -464.526 where: short stacking energy: -202.908 Base-Backbone interact. energy: -0.960 local terms energy: -208.736908 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -602.589028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.589028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.246532 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -181.190 Base-Backbone interact. energy: -2.543 local terms energy: -191.240180 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -600.727262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.727262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.746489 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.602 local terms energy: -191.962448 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 9.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -486.499203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.499203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.788406 (E_RNA) where: Base-Base interactions energy: -323.292 where: short stacking energy: -147.033 Base-Backbone interact. energy: 1.351 local terms energy: -164.847711 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -31.256 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -467.609976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.609976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.625371 (E_RNA) where: Base-Base interactions energy: -292.724 where: short stacking energy: -138.410 Base-Backbone interact. energy: -0.199 local terms energy: -174.701766 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -33.586 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: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -370.972237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.972237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.694640 (E_RNA) where: Base-Base interactions energy: -223.169 where: short stacking energy: -98.550 Base-Backbone interact. energy: -0.504 local terms energy: -148.021331 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -377.352275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.352275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.436507 (E_RNA) where: Base-Base interactions energy: -253.255 where: short stacking energy: -113.724 Base-Backbone interact. energy: 2.402 local terms energy: -126.583203 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -17.463 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: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -340.547056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.547056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.955967 (E_RNA) where: Base-Base interactions energy: -201.495 where: short stacking energy: -111.923 Base-Backbone interact. energy: -0.708 local terms energy: -138.753029 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -644.760072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.760072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.917744 (E_RNA) where: Base-Base interactions energy: -439.863 where: short stacking energy: -183.584 Base-Backbone interact. energy: -0.083 local terms energy: -204.971063 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -658.905810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.905810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.336271 (E_RNA) where: Base-Base interactions energy: -464.963 where: short stacking energy: -195.574 Base-Backbone interact. energy: -0.954 local terms energy: -193.418823 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -52.934 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: 345 Temperature: 1.000000 Total energy: -647.403127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.403127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.690370 (E_RNA) where: Base-Base interactions energy: -434.430 where: short stacking energy: -194.790 Base-Backbone interact. energy: -0.568 local terms energy: -212.691645 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -614.148169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.148169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.857855 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -176.242 Base-Backbone interact. energy: 0.073 local terms energy: -200.295318 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -52.969 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: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -596.608756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.608756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.889005 (E_RNA) where: Base-Base interactions energy: -410.837 where: short stacking energy: -180.331 Base-Backbone interact. energy: -0.028 local terms energy: -186.023956 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -478.738154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.738154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.902110 (E_RNA) where: Base-Base interactions energy: -314.398 where: short stacking energy: -149.848 Base-Backbone interact. energy: -0.250 local terms energy: -164.254469 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -398.706330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.706330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.279897 (E_RNA) where: Base-Base interactions energy: -254.432 where: short stacking energy: -128.831 Base-Backbone interact. energy: -0.227 local terms energy: -144.621120 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -23.229 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: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -408.908141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.908141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.909255 (E_RNA) where: Base-Base interactions energy: -256.283 where: short stacking energy: -108.099 Base-Backbone interact. energy: 1.511 local terms energy: -154.137894 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -23.520 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: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -352.566554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.566554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.901887 (E_RNA) where: Base-Base interactions energy: -230.635 where: short stacking energy: -119.689 Base-Backbone interact. energy: -0.308 local terms energy: -121.958906 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -14.306 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: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -356.517268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.517268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.598420 (E_RNA) where: Base-Base interactions energy: -219.258 where: short stacking energy: -106.378 Base-Backbone interact. energy: -0.326 local terms energy: -137.015068 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -19.991 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: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -677.161896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.161896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.475830 (E_RNA) where: Base-Base interactions energy: -469.996 where: short stacking energy: -206.894 Base-Backbone interact. energy: -0.759 local terms energy: -206.720846 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -54.582 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -646.006641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.006641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.087408 (E_RNA) where: Base-Base interactions energy: -453.125 where: short stacking energy: -192.811 Base-Backbone interact. energy: -0.741 local terms energy: -192.221164 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -47.004 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: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -670.256897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.256897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.548801 (E_RNA) where: Base-Base interactions energy: -461.143 where: short stacking energy: -211.459 Base-Backbone interact. energy: 0.157 local terms energy: -209.562726 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -58.294 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -606.838252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.838252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.148664 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -184.694 Base-Backbone interact. energy: -0.750 local terms energy: -188.742348 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -50.876 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: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -560.011034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.011034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.101341 (E_RNA) where: Base-Base interactions energy: -372.043 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.067 local terms energy: -187.990881 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -512.392394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.392394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.816548 (E_RNA) where: Base-Base interactions energy: -334.384 where: short stacking energy: -149.707 Base-Backbone interact. energy: -0.496 local terms energy: -177.937380 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -47.369 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -417.156151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.156151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.314399 (E_RNA) where: Base-Base interactions energy: -260.905 where: short stacking energy: -113.785 Base-Backbone interact. energy: -2.248 local terms energy: -154.161514 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -24.077 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -400.708607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.708607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.748894 (E_RNA) where: Base-Base interactions energy: -249.212 where: short stacking energy: -123.777 Base-Backbone interact. energy: -0.016 local terms energy: -151.521003 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -31.807 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -368.787274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.787274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.855582 (E_RNA) where: Base-Base interactions energy: -236.623 where: short stacking energy: -103.109 Base-Backbone interact. energy: -0.502 local terms energy: -131.730538 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -20.684 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: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -329.298447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.298447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.480486 (E_RNA) where: Base-Base interactions energy: -200.047 where: short stacking energy: -96.312 Base-Backbone interact. energy: 0.389 local terms energy: -129.822802 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -673.369212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.369212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.751061 (E_RNA) where: Base-Base interactions energy: -473.798 where: short stacking energy: -205.174 Base-Backbone interact. energy: -0.005 local terms energy: -199.948158 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -56.879 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -643.885884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.885884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.086638 (E_RNA) where: Base-Base interactions energy: -449.410 where: short stacking energy: -194.010 Base-Backbone interact. energy: 0.352 local terms energy: -195.027729 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -52.131 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: 347 Temperature: 1.000000 Total energy: -651.397497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.397497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.832221 (E_RNA) where: Base-Base interactions energy: -447.936 where: short stacking energy: -195.974 Base-Backbone interact. energy: -0.530 local terms energy: -203.365830 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -56.679 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -600.370537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.370537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.038573 (E_RNA) where: Base-Base interactions energy: -426.596 where: short stacking energy: -175.394 Base-Backbone interact. energy: -1.149 local terms energy: -182.293108 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -47.934 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: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -561.658601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.658601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.753674 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -167.121 Base-Backbone interact. energy: 1.898 local terms energy: -176.784539 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -40.760 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: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -485.257351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.257351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.612353 (E_RNA) where: Base-Base interactions energy: -320.004 where: short stacking energy: -150.598 Base-Backbone interact. energy: -0.182 local terms energy: -165.426241 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -441.655328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.655328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.767206 (E_RNA) where: Base-Base interactions energy: -292.049 where: short stacking energy: -129.184 Base-Backbone interact. energy: -0.732 local terms energy: -148.986243 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -20.859 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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -378.055921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.055921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.173644 (E_RNA) where: Base-Base interactions energy: -236.600 where: short stacking energy: -110.157 Base-Backbone interact. energy: -0.395 local terms energy: -141.178678 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -23.362 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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -372.704808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.704808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.575023 (E_RNA) where: Base-Base interactions energy: -235.105 where: short stacking energy: -113.308 Base-Backbone interact. energy: 0.015 local terms energy: -138.485201 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -337.789199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.789199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.078251 (E_RNA) where: Base-Base interactions energy: -203.142 where: short stacking energy: -104.307 Base-Backbone interact. energy: -0.499 local terms energy: -134.437630 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -673.797030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.797030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.188146 (E_RNA) where: Base-Base interactions energy: -460.498 where: short stacking energy: -210.335 Base-Backbone interact. energy: -0.806 local terms energy: -212.883431 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -54.746 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: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -635.578667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.578667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.680065 (E_RNA) where: Base-Base interactions energy: -445.061 where: short stacking energy: -181.567 Base-Backbone interact. energy: -1.926 local terms energy: -188.692955 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -649.048175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.048175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.272219 (E_RNA) where: Base-Base interactions energy: -448.290 where: short stacking energy: -196.971 Base-Backbone interact. energy: 1.538 local terms energy: -202.520582 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -594.332812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.332812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.803313 (E_RNA) where: Base-Base interactions energy: -416.070 where: short stacking energy: -176.793 Base-Backbone interact. energy: -1.476 local terms energy: -185.258004 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -562.437676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.437676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518169 (E_RNA) where: Base-Base interactions energy: -389.385 where: short stacking energy: -165.326 Base-Backbone interact. energy: 2.048 local terms energy: -175.180782 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -40.996 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -490.245744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.245744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.574118 (E_RNA) where: Base-Base interactions energy: -309.413 where: short stacking energy: -143.359 Base-Backbone interact. energy: -0.103 local terms energy: -181.057454 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -47.370 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: 348 Temperature: 1.200000 Total energy: -398.746353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.746353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.879356 (E_RNA) where: Base-Base interactions energy: -247.455 where: short stacking energy: -122.676 Base-Backbone interact. energy: 0.314 local terms energy: -151.738489 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -27.345 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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -414.268115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.268115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.558041 (E_RNA) where: Base-Base interactions energy: -272.654 where: short stacking energy: -115.394 Base-Backbone interact. energy: -0.431 local terms energy: -141.473418 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -25.212 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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -388.211249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.211249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.423466 (E_RNA) where: Base-Base interactions energy: -242.969 where: short stacking energy: -103.880 Base-Backbone interact. energy: -0.269 local terms energy: -145.185618 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -20.026 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: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -340.983077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.983077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.232499 (E_RNA) where: Base-Base interactions energy: -210.173 where: short stacking energy: -96.228 Base-Backbone interact. energy: 0.179 local terms energy: -131.239006 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -666.318607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.318607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.752555 (E_RNA) where: Base-Base interactions energy: -459.503 where: short stacking energy: -205.324 Base-Backbone interact. energy: -0.153 local terms energy: -207.096672 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -654.901277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.901277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.125886 (E_RNA) where: Base-Base interactions energy: -456.560 where: short stacking energy: -189.990 Base-Backbone interact. energy: -1.186 local terms energy: -197.379530 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -643.733488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.733488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.203028 (E_RNA) where: Base-Base interactions energy: -445.978 where: short stacking energy: -202.721 Base-Backbone interact. energy: 2.341 local terms energy: -200.565994 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -54.859 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: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -594.508346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.508346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.070198 (E_RNA) where: Base-Base interactions energy: -420.633 where: short stacking energy: -183.837 Base-Backbone interact. energy: 0.142 local terms energy: -184.579485 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 10.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -551.410445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.410445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.552052 (E_RNA) where: Base-Base interactions energy: -379.047 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.813 local terms energy: -171.692428 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -33.120 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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -488.720659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.720659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.968527 (E_RNA) where: Base-Base interactions energy: -326.053 where: short stacking energy: -154.477 Base-Backbone interact. energy: 0.178 local terms energy: -163.094166 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -41.858 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: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -407.681919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.681919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.733588 (E_RNA) where: Base-Base interactions energy: -234.677 where: short stacking energy: -109.396 Base-Backbone interact. energy: -0.232 local terms energy: -172.824702 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -450.626165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.626165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.896589 (E_RNA) where: Base-Base interactions energy: -292.412 where: short stacking energy: -128.423 Base-Backbone interact. energy: 0.155 local terms energy: -158.639590 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -382.595974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.595974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.521870 (E_RNA) where: Base-Base interactions energy: -248.726 where: short stacking energy: -122.531 Base-Backbone interact. energy: 1.216 local terms energy: -136.012248 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -344.483853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.483853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.531392 (E_RNA) where: Base-Base interactions energy: -207.318 where: short stacking energy: -91.128 Base-Backbone interact. energy: -0.063 local terms energy: -137.150164 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -670.805107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.805107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.177956 (E_RNA) where: Base-Base interactions energy: -462.815 where: short stacking energy: -213.172 Base-Backbone interact. energy: -0.045 local terms energy: -208.317510 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -646.081638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.081638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.234530 (E_RNA) where: Base-Base interactions energy: -450.603 where: short stacking energy: -183.877 Base-Backbone interact. energy: -0.485 local terms energy: -195.146825 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -652.667406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.667406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.142868 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -204.392 Base-Backbone interact. energy: -2.304 local terms energy: -216.187982 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -60.688 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -602.585343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.585343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.800214 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -196.822 Base-Backbone interact. energy: 0.773 local terms energy: -182.885480 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -53.809 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -560.473444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.473444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.622460 (E_RNA) where: Base-Base interactions energy: -382.052 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.369 local terms energy: -178.201588 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -477.348538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.348538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.820967 (E_RNA) where: Base-Base interactions energy: -305.332 where: short stacking energy: -143.324 Base-Backbone interact. energy: 0.214 local terms energy: -172.702574 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -41.671 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: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -476.630014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.630014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.947206 (E_RNA) where: Base-Base interactions energy: -319.510 where: short stacking energy: -145.687 Base-Backbone interact. energy: -0.610 local terms energy: -156.827841 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -33.838 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -401.606105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.606105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.611382 (E_RNA) where: Base-Base interactions energy: -256.845 where: short stacking energy: -117.846 Base-Backbone interact. energy: -0.953 local terms energy: -143.813204 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -403.833184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.833184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.443078 (E_RNA) where: Base-Base interactions energy: -251.634 where: short stacking energy: -124.838 Base-Backbone interact. energy: 0.476 local terms energy: -153.285914 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -345.045851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.045851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.283181 (E_RNA) where: Base-Base interactions energy: -219.371 where: short stacking energy: -107.938 Base-Backbone interact. energy: -1.049 local terms energy: -124.863670 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -669.936289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.936289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.788644 (E_RNA) where: Base-Base interactions energy: -458.370 where: short stacking energy: -211.633 Base-Backbone interact. energy: -1.592 local terms energy: -210.826541 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -57.669 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -659.476018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.476018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.103562 (E_RNA) where: Base-Base interactions energy: -449.933 where: short stacking energy: -200.285 Base-Backbone interact. energy: 0.468 local terms energy: -210.638749 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -635.467921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.467921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.763799 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -179.778 Base-Backbone interact. energy: -0.332 local terms energy: -199.612863 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -49.845 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: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -596.854791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.854791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961055 (E_RNA) where: Base-Base interactions energy: -414.912 where: short stacking energy: -168.736 Base-Backbone interact. energy: 0.842 local terms energy: -182.890920 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -600.162521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.162521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.872073 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -178.376 Base-Backbone interact. energy: -0.227 local terms energy: -204.148331 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -54.651 Dist. restrs. and SS energy: 8.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -497.842181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.842181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.253383 (E_RNA) where: Base-Base interactions energy: -340.262 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.158 local terms energy: -157.832603 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -466.791976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.791976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.793353 (E_RNA) where: Base-Base interactions energy: -311.056 where: short stacking energy: -153.196 Base-Backbone interact. energy: 1.043 local terms energy: -157.780159 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -40.521 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: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -415.141029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.141029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.460834 (E_RNA) where: Base-Base interactions energy: -269.343 where: short stacking energy: -123.694 Base-Backbone interact. energy: -0.205 local terms energy: -145.912382 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -371.774858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.774858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.939031 (E_RNA) where: Base-Base interactions energy: -240.373 where: short stacking energy: -112.226 Base-Backbone interact. energy: -1.025 local terms energy: -130.541585 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -21.636 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: 351 Temperature: 1.350000 Total energy: -343.836039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.836039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.166971 (E_RNA) where: Base-Base interactions energy: -223.136 where: short stacking energy: -98.207 Base-Backbone interact. energy: 0.610 local terms energy: -121.641015 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -679.823157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.823157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.204562 (E_RNA) where: Base-Base interactions energy: -472.141 where: short stacking energy: -223.450 Base-Backbone interact. energy: -0.102 local terms energy: -207.960905 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -53.199 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -676.195092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.195092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.391106 (E_RNA) where: Base-Base interactions energy: -466.439 where: short stacking energy: -211.453 Base-Backbone interact. energy: -0.487 local terms energy: -209.465524 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -60.298 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -612.095967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.095967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.713651 (E_RNA) where: Base-Base interactions energy: -416.742 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.757 local terms energy: -195.214729 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -55.045 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: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -618.477476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.477476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.079543 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -175.665 Base-Backbone interact. energy: -0.295 local terms energy: -188.208602 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -590.723610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.723610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.025314 (E_RNA) where: Base-Base interactions energy: -404.111 where: short stacking energy: -183.559 Base-Backbone interact. energy: -1.235 local terms energy: -193.679134 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -457.783866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.783866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.360159 (E_RNA) where: Base-Base interactions energy: -295.161 where: short stacking energy: -127.735 Base-Backbone interact. energy: -0.605 local terms energy: -162.593999 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -500.950124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.950124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.104606 (E_RNA) where: Base-Base interactions energy: -332.507 where: short stacking energy: -155.333 Base-Backbone interact. energy: 0.242 local terms energy: -168.839159 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -42.306 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: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -437.060156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.060156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.630012 (E_RNA) where: Base-Base interactions energy: -278.324 where: short stacking energy: -136.458 Base-Backbone interact. energy: -0.565 local terms energy: -159.740503 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -387.703846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.703846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.060746 (E_RNA) where: Base-Base interactions energy: -246.852 where: short stacking energy: -116.412 Base-Backbone interact. energy: -0.321 local terms energy: -140.888041 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -346.664362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.664362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.714542 (E_RNA) where: Base-Base interactions energy: -221.118 where: short stacking energy: -100.454 Base-Backbone interact. energy: -0.400 local terms energy: -125.196984 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -673.733610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.733610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.553372 (E_RNA) where: Base-Base interactions energy: -467.084 where: short stacking energy: -209.519 Base-Backbone interact. energy: -0.864 local terms energy: -206.604878 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -55.707 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -626.797982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.797982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.317881 (E_RNA) where: Base-Base interactions energy: -421.667 where: short stacking energy: -176.502 Base-Backbone interact. energy: -0.341 local terms energy: -205.310484 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -48.541 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: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -657.441472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.441472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.642529 (E_RNA) where: Base-Base interactions energy: -448.975 where: short stacking energy: -205.215 Base-Backbone interact. energy: 0.703 local terms energy: -209.370219 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -58.824 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: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -621.365682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.365682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.534405 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -175.427 Base-Backbone interact. energy: 1.042 local terms energy: -203.191991 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -568.734613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.734613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.979209 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -177.644 Base-Backbone interact. energy: -1.155 local terms energy: -190.848867 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 10.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -455.522567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.522567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.653408 (E_RNA) where: Base-Base interactions energy: -280.885 where: short stacking energy: -134.986 Base-Backbone interact. energy: -1.054 local terms energy: -173.714836 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -449.791217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.791217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.174986 (E_RNA) where: Base-Base interactions energy: -293.877 where: short stacking energy: -134.506 Base-Backbone interact. energy: -0.506 local terms energy: -155.791622 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -444.492405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.492405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.950694 (E_RNA) where: Base-Base interactions energy: -296.142 where: short stacking energy: -133.097 Base-Backbone interact. energy: 0.230 local terms energy: -149.038295 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -28.310 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: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -409.103366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.103366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.133458 (E_RNA) where: Base-Base interactions energy: -259.696 where: short stacking energy: -125.319 Base-Backbone interact. energy: 2.304 local terms energy: -151.741717 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -32.525 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: 353 Temperature: 1.350000 Total energy: -346.437236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.437236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.981792 (E_RNA) where: Base-Base interactions energy: -219.474 where: short stacking energy: -99.412 Base-Backbone interact. energy: -0.531 local terms energy: -126.976851 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -11.990 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -677.806528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.806528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.883181 (E_RNA) where: Base-Base interactions energy: -463.434 where: short stacking energy: -215.191 Base-Backbone interact. energy: -1.404 local terms energy: -213.044880 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -57.724 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -633.861535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.861535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.221134 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -184.971 Base-Backbone interact. energy: -0.479 local terms energy: -192.809469 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -641.182146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.182146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.311018 (E_RNA) where: Base-Base interactions energy: -447.105 where: short stacking energy: -188.925 Base-Backbone interact. energy: 1.780 local terms energy: -195.985855 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -642.016733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.016733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.870410 (E_RNA) where: Base-Base interactions energy: -443.227 where: short stacking energy: -206.482 Base-Backbone interact. energy: 0.376 local terms energy: -200.019136 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -55.494 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -580.471441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.471441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023204 (E_RNA) where: Base-Base interactions energy: -421.460 where: short stacking energy: -189.102 Base-Backbone interact. energy: -1.290 local terms energy: -168.273516 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 10.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -472.602853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.602853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.928667 (E_RNA) where: Base-Base interactions energy: -300.867 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.303 local terms energy: -171.758749 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -469.640419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.640419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.828628 (E_RNA) where: Base-Base interactions energy: -314.315 where: short stacking energy: -143.335 Base-Backbone interact. energy: 0.152 local terms energy: -155.665791 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -38.128 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: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -401.798434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.798434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.922741 (E_RNA) where: Base-Base interactions energy: -262.657 where: short stacking energy: -119.380 Base-Backbone interact. energy: -0.827 local terms energy: -138.438476 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -350.831252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.831252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.599177 (E_RNA) where: Base-Base interactions energy: -215.083 where: short stacking energy: -105.953 Base-Backbone interact. energy: 0.156 local terms energy: -136.672431 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -359.720065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.720065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.968554 (E_RNA) where: Base-Base interactions energy: -234.064 where: short stacking energy: -104.692 Base-Backbone interact. energy: -0.298 local terms energy: -125.606101 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -669.219034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.219034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.663377 (E_RNA) where: Base-Base interactions energy: -464.079 where: short stacking energy: -202.869 Base-Backbone interact. energy: -1.341 local terms energy: -204.243956 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -654.704302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.704302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.344046 (E_RNA) where: Base-Base interactions energy: -456.858 where: short stacking energy: -183.410 Base-Backbone interact. energy: -0.251 local terms energy: -198.235164 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -608.792242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.979615 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -180.284 Base-Backbone interact. energy: 0.797 local terms energy: -185.599092 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -643.157602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.157602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.556585 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -196.248 Base-Backbone interact. energy: -0.731 local terms energy: -210.734799 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -573.454949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.454949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.449380 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -181.555 Base-Backbone interact. energy: -1.220 local terms energy: -183.624350 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 8.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -497.899506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.899506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.266197 (E_RNA) where: Base-Base interactions energy: -331.002 where: short stacking energy: -162.079 Base-Backbone interact. energy: 1.716 local terms energy: -168.979568 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -429.382034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.382034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.778140 (E_RNA) where: Base-Base interactions energy: -269.749 where: short stacking energy: -116.924 Base-Backbone interact. energy: -1.654 local terms energy: -158.375659 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -28.159 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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -391.851070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.851070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.932852 (E_RNA) where: Base-Base interactions energy: -249.893 where: short stacking energy: -110.782 Base-Backbone interact. energy: -0.313 local terms energy: -141.727526 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -411.262650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.262650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.377230 (E_RNA) where: Base-Base interactions energy: -271.253 where: short stacking energy: -129.052 Base-Backbone interact. energy: 0.374 local terms energy: -140.498280 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -30.928 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: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -338.270785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.270785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.385176 (E_RNA) where: Base-Base interactions energy: -212.230 where: short stacking energy: -115.054 Base-Backbone interact. energy: -1.194 local terms energy: -124.961306 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -658.336356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.336356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.483656 (E_RNA) where: Base-Base interactions energy: -452.276 where: short stacking energy: -194.419 Base-Backbone interact. energy: -0.722 local terms energy: -205.485836 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -661.338061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.338061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.029967 (E_RNA) where: Base-Base interactions energy: -453.943 where: short stacking energy: -203.783 Base-Backbone interact. energy: 0.776 local terms energy: -208.863594 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -642.687727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.687727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.955910 (E_RNA) where: Base-Base interactions energy: -437.303 where: short stacking energy: -195.398 Base-Backbone interact. energy: -0.602 local terms energy: -205.050335 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -55.356 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -587.353838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.353838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.400496 (E_RNA) where: Base-Base interactions energy: -404.308 where: short stacking energy: -155.318 Base-Backbone interact. energy: -0.809 local terms energy: -182.283528 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -41.957 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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -572.557684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.557684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.505851 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -176.533 Base-Backbone interact. energy: -0.469 local terms energy: -184.135059 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -475.621656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.621656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.027710 (E_RNA) where: Base-Base interactions energy: -313.388 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.216 local terms energy: -162.423543 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -34.282 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -377.062257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.062257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.178443 (E_RNA) where: Base-Base interactions energy: -238.375 where: short stacking energy: -111.195 Base-Backbone interact. energy: -1.131 local terms energy: -137.671843 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -419.894533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.894533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.990080 (E_RNA) where: Base-Base interactions energy: -271.795 where: short stacking energy: -119.995 Base-Backbone interact. energy: -0.339 local terms energy: -147.856191 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -29.438 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -344.673935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.673935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.053746 (E_RNA) where: Base-Base interactions energy: -207.871 where: short stacking energy: -94.581 Base-Backbone interact. energy: -0.304 local terms energy: -136.879296 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -11.226 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: -410.904137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.904137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.004405 (E_RNA) where: Base-Base interactions energy: -261.492 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.468 local terms energy: -149.045214 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -650.120879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.120879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.292216 (E_RNA) where: Base-Base interactions energy: -448.109 where: short stacking energy: -187.588 Base-Backbone interact. energy: -0.402 local terms energy: -201.781981 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -57.079 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: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -662.993427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.993427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.193750 (E_RNA) where: Base-Base interactions energy: -457.637 where: short stacking energy: -207.108 Base-Backbone interact. energy: -1.590 local terms energy: -204.966573 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -666.070244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.070244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.646105 (E_RNA) where: Base-Base interactions energy: -466.459 where: short stacking energy: -206.333 Base-Backbone interact. energy: -0.762 local terms energy: -199.424390 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -54.718 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: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -596.074232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.074232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.041562 (E_RNA) where: Base-Base interactions energy: -417.992 where: short stacking energy: -173.797 Base-Backbone interact. energy: -1.332 local terms energy: -186.717670 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 9.967 (S_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: 357 Temperature: 1.100000 Total energy: -574.502472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.502472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.572928 (E_RNA) where: Base-Base interactions energy: -397.508 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.984 local terms energy: -176.080861 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -460.171900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.171900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.223282 (E_RNA) where: Base-Base interactions energy: -302.881 where: short stacking energy: -147.620 Base-Backbone interact. energy: 1.730 local terms energy: -159.072225 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -373.098768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.098768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.621941 (E_RNA) where: Base-Base interactions energy: -240.394 where: short stacking energy: -118.516 Base-Backbone interact. energy: -0.718 local terms energy: -132.509669 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -375.364579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.364579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.536444 (E_RNA) where: Base-Base interactions energy: -233.773 where: short stacking energy: -93.072 Base-Backbone interact. energy: -0.765 local terms energy: -140.998657 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -341.492174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.492174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.536369 (E_RNA) where: Base-Base interactions energy: -197.530 where: short stacking energy: -101.666 Base-Backbone interact. energy: -0.503 local terms energy: -143.502670 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -17.887 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: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -347.371078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.371078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.623876 (E_RNA) where: Base-Base interactions energy: -212.215 where: short stacking energy: -107.672 Base-Backbone interact. energy: 0.549 local terms energy: -135.957236 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -21.827 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: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -679.329873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.329873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.745847 (E_RNA) where: Base-Base interactions energy: -480.890 where: short stacking energy: -218.561 Base-Backbone interact. energy: 1.009 local terms energy: -199.865288 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -57.912 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -668.347139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.347139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.385818 (E_RNA) where: Base-Base interactions energy: -453.852 where: short stacking energy: -199.415 Base-Backbone interact. energy: -0.569 local terms energy: -213.964935 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -56.338 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: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -656.150225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.150225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.644503 (E_RNA) where: Base-Base interactions energy: -461.113 where: short stacking energy: -207.940 Base-Backbone interact. energy: -0.689 local terms energy: -194.842655 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -55.293 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: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -609.099431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.099431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.135679 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -194.734 Base-Backbone interact. energy: -0.182 local terms energy: -191.043712 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -47.917 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: 358 Temperature: 1.100000 Total energy: -552.498401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.698228 (E_RNA) where: Base-Base interactions energy: -379.406 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.843 local terms energy: -172.449738 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -44.741 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: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -508.590782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.590782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.361018 (E_RNA) where: Base-Base interactions energy: -348.212 where: short stacking energy: -169.691 Base-Backbone interact. energy: 0.125 local terms energy: -161.274047 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -416.382038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.382038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.530557 (E_RNA) where: Base-Base interactions energy: -258.312 where: short stacking energy: -107.523 Base-Backbone interact. energy: 0.081 local terms energy: -158.300136 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -27.727 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -381.653096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.653096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.969893 (E_RNA) where: Base-Base interactions energy: -243.660 where: short stacking energy: -110.922 Base-Backbone interact. energy: 0.315 local terms energy: -138.625088 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -25.436 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: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -349.967604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.967604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.196305 (E_RNA) where: Base-Base interactions energy: -219.968 where: short stacking energy: -103.709 Base-Backbone interact. energy: -1.030 local terms energy: -129.199144 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -9.117 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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -345.641196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.641196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.674669 (E_RNA) where: Base-Base interactions energy: -219.095 where: short stacking energy: -100.240 Base-Backbone interact. energy: -1.245 local terms energy: -125.334531 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -17.092 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: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -681.719999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.719999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.064289 (E_RNA) where: Base-Base interactions energy: -471.526 where: short stacking energy: -218.170 Base-Backbone interact. energy: -1.223 local terms energy: -209.316135 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -55.231 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -651.422008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.422008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.570803 (E_RNA) where: Base-Base interactions energy: -462.089 where: short stacking energy: -199.814 Base-Backbone interact. energy: 4.685 local terms energy: -194.166724 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -653.648325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.648325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.082787 (E_RNA) where: Base-Base interactions energy: -453.251 where: short stacking energy: -199.700 Base-Backbone interact. energy: -0.558 local terms energy: -200.273614 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -54.326 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -598.333685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.333685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.522325 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -186.059 Base-Backbone interact. energy: -0.471 local terms energy: -188.965023 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -553.484193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.484193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.812223 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -167.836 Base-Backbone interact. energy: 0.549 local terms energy: -171.455619 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -489.675477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.675477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.819778 (E_RNA) where: Base-Base interactions energy: -323.856 where: short stacking energy: -156.491 Base-Backbone interact. energy: 0.214 local terms energy: -166.177777 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -33.868 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -422.275926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.275926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.451313 (E_RNA) where: Base-Base interactions energy: -263.232 where: short stacking energy: -117.005 Base-Backbone interact. energy: -0.831 local terms energy: -158.387998 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -374.221873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.221873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.588563 (E_RNA) where: Base-Base interactions energy: -224.671 where: short stacking energy: -90.791 Base-Backbone interact. energy: -0.504 local terms energy: -149.414128 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -15.692 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: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -346.258376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.258376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.529902 (E_RNA) where: Base-Base interactions energy: -206.798 where: short stacking energy: -99.292 Base-Backbone interact. energy: -0.525 local terms energy: -139.206759 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -17.636 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: 359 Temperature: 1.350000 Total energy: -292.282610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.282610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.216221 (E_RNA) where: Base-Base interactions energy: -164.863 where: short stacking energy: -94.282 Base-Backbone interact. energy: -0.089 local terms energy: -130.264462 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -10.805 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -672.725091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.725091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.196538 (E_RNA) where: Base-Base interactions energy: -462.140 where: short stacking energy: -205.777 Base-Backbone interact. energy: -0.658 local terms energy: -210.399105 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -56.760 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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -649.481058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.481058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.903871 (E_RNA) where: Base-Base interactions energy: -448.367 where: short stacking energy: -193.892 Base-Backbone interact. energy: -0.649 local terms energy: -200.887344 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -656.927511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.927511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.049330 (E_RNA) where: Base-Base interactions energy: -455.603 where: short stacking energy: -210.252 Base-Backbone interact. energy: 5.552 local terms energy: -207.998128 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -60.999 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -603.635363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.635363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.421206 (E_RNA) where: Base-Base interactions energy: -425.047 where: short stacking energy: -184.759 Base-Backbone interact. energy: -0.728 local terms energy: -187.645775 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -563.754383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.754383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967180 (E_RNA) where: Base-Base interactions energy: -384.810 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.428 local terms energy: -178.729623 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -43.579 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: 360 Temperature: 1.150000 Total energy: -523.565953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.565953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.883652 (E_RNA) where: Base-Base interactions energy: -345.407 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.475 local terms energy: -178.000980 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -48.116 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: 360 Temperature: 1.200000 Total energy: -396.990970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.990970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.130272 (E_RNA) where: Base-Base interactions energy: -247.591 where: short stacking energy: -110.223 Base-Backbone interact. energy: -0.864 local terms energy: -148.675054 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -21.524 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: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -387.563275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.563275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.627815 (E_RNA) where: Base-Base interactions energy: -223.303 where: short stacking energy: -100.549 Base-Backbone interact. energy: 2.148 local terms energy: -166.472028 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -25.020 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: 360 Temperature: 1.300000 Total energy: -355.726542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.726542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.801431 (E_RNA) where: Base-Base interactions energy: -221.061 where: short stacking energy: -112.505 Base-Backbone interact. energy: 1.228 local terms energy: -135.968792 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -17.533 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: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -306.681413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.681413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.162479 (E_RNA) where: Base-Base interactions energy: -177.476 where: short stacking energy: -86.927 Base-Backbone interact. energy: 0.587 local terms energy: -130.273121 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -673.380227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.380227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.994569 (E_RNA) where: Base-Base interactions energy: -466.471 where: short stacking energy: -211.824 Base-Backbone interact. energy: -1.302 local terms energy: -206.221048 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -57.984 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -647.656523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.656523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.830903 (E_RNA) where: Base-Base interactions energy: -440.591 where: short stacking energy: -188.353 Base-Backbone interact. energy: -1.167 local terms energy: -206.072857 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -657.078214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.078214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.113447 (E_RNA) where: Base-Base interactions energy: -456.661 where: short stacking energy: -207.242 Base-Backbone interact. energy: -0.102 local terms energy: -200.350490 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -58.555 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -597.154036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.154036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.045979 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -182.804 Base-Backbone interact. energy: -1.428 local terms energy: -191.485777 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 9.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -574.931604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.931604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015726 (E_RNA) where: Base-Base interactions energy: -390.573 where: short stacking energy: -165.919 Base-Backbone interact. energy: 0.606 local terms energy: -185.048444 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -476.899568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.899568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.047763 (E_RNA) where: Base-Base interactions energy: -307.575 where: short stacking energy: -121.608 Base-Backbone interact. energy: -1.415 local terms energy: -168.058411 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -418.143542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.143542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.431469 (E_RNA) where: Base-Base interactions energy: -259.808 where: short stacking energy: -114.379 Base-Backbone interact. energy: -0.361 local terms energy: -158.261695 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -28.642 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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -376.041946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.041946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.046693 (E_RNA) where: Base-Base interactions energy: -229.869 where: short stacking energy: -108.240 Base-Backbone interact. energy: -0.026 local terms energy: -146.151052 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -352.699738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.699738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.984352 (E_RNA) where: Base-Base interactions energy: -199.398 where: short stacking energy: -95.375 Base-Backbone interact. energy: -0.281 local terms energy: -153.306106 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -28.680 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -325.710615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.710615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.753435 (E_RNA) where: Base-Base interactions energy: -190.677 where: short stacking energy: -84.204 Base-Backbone interact. energy: -0.337 local terms energy: -134.738973 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -686.141441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.141441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.555372 (E_RNA) where: Base-Base interactions energy: -474.842 where: short stacking energy: -216.207 Base-Backbone interact. energy: -0.841 local terms energy: -210.872004 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -641.353738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.353738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.409009 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -186.240 Base-Backbone interact. energy: -0.306 local terms energy: -206.456446 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -660.265122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.265122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.271432 (E_RNA) where: Base-Base interactions energy: -470.944 where: short stacking energy: -209.311 Base-Backbone interact. energy: 0.642 local terms energy: -189.968930 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -54.721 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -597.907677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.907677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.309894 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -176.625 Base-Backbone interact. energy: 2.490 local terms energy: -189.492004 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 9.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -547.577297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.577297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.594685 (E_RNA) where: Base-Base interactions energy: -373.114 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.077 local terms energy: -174.403087 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -36.351 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -483.739335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.739335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.657536 (E_RNA) where: Base-Base interactions energy: -325.158 where: short stacking energy: -140.644 Base-Backbone interact. energy: -1.229 local terms energy: -158.270951 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -396.123234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.123234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.415736 (E_RNA) where: Base-Base interactions energy: -234.249 where: short stacking energy: -106.997 Base-Backbone interact. energy: -1.159 local terms energy: -161.007547 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -354.579437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.579437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.663319 (E_RNA) where: Base-Base interactions energy: -213.140 where: short stacking energy: -103.224 Base-Backbone interact. energy: -0.254 local terms energy: -141.269688 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -350.825097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.825097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.390382 (E_RNA) where: Base-Base interactions energy: -211.280 where: short stacking energy: -97.345 Base-Backbone interact. energy: -0.949 local terms energy: -140.161351 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -322.376489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.376489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.633284 (E_RNA) where: Base-Base interactions energy: -201.577 where: short stacking energy: -102.583 Base-Backbone interact. energy: -0.113 local terms energy: -120.943232 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -664.823045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.823045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.988283 (E_RNA) where: Base-Base interactions energy: -461.820 where: short stacking energy: -207.680 Base-Backbone interact. energy: -1.416 local terms energy: -201.752029 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -54.385 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -679.497759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.497759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.266891 (E_RNA) where: Base-Base interactions energy: -480.578 where: short stacking energy: -216.520 Base-Backbone interact. energy: -0.167 local terms energy: -199.522695 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -61.060 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: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -628.005893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.005893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.010827 (E_RNA) where: Base-Base interactions energy: -437.817 where: short stacking energy: -187.683 Base-Backbone interact. energy: -0.528 local terms energy: -189.665736 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.644 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: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -608.395343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.395343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.269442 (E_RNA) where: Base-Base interactions energy: -431.976 where: short stacking energy: -184.867 Base-Backbone interact. energy: -0.628 local terms energy: -184.665125 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 8.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -570.246983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.246983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.604275 (E_RNA) where: Base-Base interactions energy: -397.720 where: short stacking energy: -156.633 Base-Backbone interact. energy: 0.449 local terms energy: -173.332805 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -41.887 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: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -482.874206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.874206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.055039 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -138.643 Base-Backbone interact. energy: -0.517 local terms energy: -182.901268 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -37.034 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -390.140759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.140759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.231621 (E_RNA) where: Base-Base interactions energy: -235.685 where: short stacking energy: -121.718 Base-Backbone interact. energy: -0.925 local terms energy: -153.622457 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -20.335 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: 363 Temperature: 1.250000 Total energy: -348.393727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.393727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.512177 (E_RNA) where: Base-Base interactions energy: -215.985 where: short stacking energy: -101.221 Base-Backbone interact. energy: -2.960 local terms energy: -129.567971 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -344.061836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.061836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.123682 (E_RNA) where: Base-Base interactions energy: -212.523 where: short stacking energy: -101.530 Base-Backbone interact. energy: -0.473 local terms energy: -131.128030 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -14.146 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: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -341.467771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.467771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.574673 (E_RNA) where: Base-Base interactions energy: -211.008 where: short stacking energy: -105.701 Base-Backbone interact. energy: 0.471 local terms energy: -131.037951 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -667.143646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.143646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.376049 (E_RNA) where: Base-Base interactions energy: -458.455 where: short stacking energy: -205.667 Base-Backbone interact. energy: -0.713 local terms energy: -208.208075 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -54.501 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: 364 Temperature: 0.950000 Total energy: -657.263648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.263648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.463933 (E_RNA) where: Base-Base interactions energy: -451.883 where: short stacking energy: -200.485 Base-Backbone interact. energy: -1.293 local terms energy: -204.287923 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -54.969 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -636.825418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.825418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.944585 (E_RNA) where: Base-Base interactions energy: -444.284 where: short stacking energy: -195.939 Base-Backbone interact. energy: 0.202 local terms energy: -192.862245 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -52.773 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: 364 Temperature: 1.050000 Total energy: -581.828232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.828232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.147416 (E_RNA) where: Base-Base interactions energy: -403.081 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.657 local terms energy: -186.409507 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -579.046774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.046774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.099998 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.631 local terms energy: -172.456654 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -38.609 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: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -460.165741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.165741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.675222 (E_RNA) where: Base-Base interactions energy: -301.400 where: short stacking energy: -138.639 Base-Backbone interact. energy: 0.198 local terms energy: -159.472901 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -365.800692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.800692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.986916 (E_RNA) where: Base-Base interactions energy: -218.100 where: short stacking energy: -111.722 Base-Backbone interact. energy: 0.120 local terms energy: -148.007086 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -20.752 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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -352.276666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.276666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.380371 (E_RNA) where: Base-Base interactions energy: -224.371 where: short stacking energy: -112.078 Base-Backbone interact. energy: -0.163 local terms energy: -127.846196 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -344.691777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.691777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.757231 (E_RNA) where: Base-Base interactions energy: -204.730 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.437 local terms energy: -139.589341 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -22.833 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: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -353.335851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.335851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.434674 (E_RNA) where: Base-Base interactions energy: -227.504 where: short stacking energy: -110.089 Base-Backbone interact. energy: 0.583 local terms energy: -126.514255 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -679.312382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.312382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.936793 (E_RNA) where: Base-Base interactions energy: -465.277 where: short stacking energy: -213.496 Base-Backbone interact. energy: 0.632 local terms energy: -215.292154 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -54.912 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: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -665.405462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.405462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.833569 (E_RNA) where: Base-Base interactions energy: -464.857 where: short stacking energy: -212.085 Base-Backbone interact. energy: -1.159 local terms energy: -199.817073 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -55.271 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: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -636.731734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.731734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.881656 (E_RNA) where: Base-Base interactions energy: -446.547 where: short stacking energy: -193.271 Base-Backbone interact. energy: -0.776 local terms energy: -189.558430 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -49.588 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -582.496987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.496987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.671154 (E_RNA) where: Base-Base interactions energy: -413.024 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.690 local terms energy: -168.957747 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -561.459497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.459497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.282057 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -179.984 Base-Backbone interact. energy: 0.857 local terms energy: -184.607581 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -443.851633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.851633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.093097 (E_RNA) where: Base-Base interactions energy: -296.423 where: short stacking energy: -144.309 Base-Backbone interact. energy: -0.455 local terms energy: -147.215550 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -373.783492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.783492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.034017 (E_RNA) where: Base-Base interactions energy: -225.244 where: short stacking energy: -120.414 Base-Backbone interact. energy: 1.033 local terms energy: -149.823146 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -15.665 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -361.699708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.699708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.746777 (E_RNA) where: Base-Base interactions energy: -220.656 where: short stacking energy: -109.847 Base-Backbone interact. energy: -0.615 local terms energy: -140.475379 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -20.241 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: 365 Temperature: 1.300000 Total energy: -368.359215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.359215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.704604 (E_RNA) where: Base-Base interactions energy: -231.626 where: short stacking energy: -107.365 Base-Backbone interact. energy: -0.935 local terms energy: -136.143645 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -314.299321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.299321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.316013 (E_RNA) where: Base-Base interactions energy: -189.457 where: short stacking energy: -93.142 Base-Backbone interact. energy: 4.129 local terms energy: -128.988036 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -10.702 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: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -662.118745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.118745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.562517 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -209.032 Base-Backbone interact. energy: -1.574 local terms energy: -215.184173 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -52.823 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -674.612003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.612003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.224455 (E_RNA) where: Base-Base interactions energy: -469.477 where: short stacking energy: -209.220 Base-Backbone interact. energy: 0.514 local terms energy: -206.261367 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -57.417 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -625.637958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.637958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.700920 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -183.962 Base-Backbone interact. energy: 3.018 local terms energy: -204.310794 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -592.657965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.657965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.999088 (E_RNA) where: Base-Base interactions energy: -399.008 where: short stacking energy: -163.225 Base-Backbone interact. energy: 1.050 local terms energy: -195.041369 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -41.936 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: 366 Temperature: 1.100000 Total energy: -575.471035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.752730 (E_RNA) where: Base-Base interactions energy: -416.246 where: short stacking energy: -169.431 Base-Backbone interact. energy: -1.030 local terms energy: -166.477062 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 8.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -472.527098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.527098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.695988 (E_RNA) where: Base-Base interactions energy: -301.146 where: short stacking energy: -140.737 Base-Backbone interact. energy: -0.212 local terms energy: -171.337960 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -35.202 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: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -379.115822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.115822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.449307 (E_RNA) where: Base-Base interactions energy: -225.035 where: short stacking energy: -115.710 Base-Backbone interact. energy: -0.884 local terms energy: -153.530959 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -20.594 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: 366 Temperature: 1.250000 Total energy: -361.087975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.087975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.341092 (E_RNA) where: Base-Base interactions energy: -213.053 where: short stacking energy: -114.253 Base-Backbone interact. energy: -0.260 local terms energy: -148.028399 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -357.702588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.702588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.944133 (E_RNA) where: Base-Base interactions energy: -210.266 where: short stacking energy: -108.313 Base-Backbone interact. energy: 1.212 local terms energy: -148.889788 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -333.986644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.986644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.266936 (E_RNA) where: Base-Base interactions energy: -209.200 where: short stacking energy: -104.844 Base-Backbone interact. energy: -0.266 local terms energy: -124.800661 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -21.285 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: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -668.845952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.845952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.199548 (E_RNA) where: Base-Base interactions energy: -462.369 where: short stacking energy: -211.348 Base-Backbone interact. energy: 1.751 local terms energy: -208.582248 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -665.760242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.760242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.165260 (E_RNA) where: Base-Base interactions energy: -458.360 where: short stacking energy: -205.564 Base-Backbone interact. energy: -1.181 local terms energy: -206.623948 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -57.543 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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -648.431733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.431733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.452103 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -188.666 Base-Backbone interact. energy: -0.331 local terms energy: -202.709179 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -49.374 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: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -586.346646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.466028 (E_RNA) where: Base-Base interactions energy: -404.675 where: short stacking energy: -163.180 Base-Backbone interact. energy: 0.492 local terms energy: -182.282695 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -43.287 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: 367 Temperature: 1.100000 Total energy: -589.655013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.277218 (E_RNA) where: Base-Base interactions energy: -423.372 where: short stacking energy: -184.763 Base-Backbone interact. energy: 0.471 local terms energy: -175.376841 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -454.235365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.235365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.718566 (E_RNA) where: Base-Base interactions energy: -287.262 where: short stacking energy: -139.904 Base-Backbone interact. energy: -0.115 local terms energy: -167.342027 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -36.232 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: 367 Temperature: 1.200000 Total energy: -404.369219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.369219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.450552 (E_RNA) where: Base-Base interactions energy: -245.800 where: short stacking energy: -128.314 Base-Backbone interact. energy: 0.059 local terms energy: -158.709805 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -376.006086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.006086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.111005 (E_RNA) where: Base-Base interactions energy: -243.762 where: short stacking energy: -99.118 Base-Backbone interact. energy: -0.167 local terms energy: -132.181967 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -344.097526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.097526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.323769 (E_RNA) where: Base-Base interactions energy: -194.377 where: short stacking energy: -83.522 Base-Backbone interact. energy: 1.597 local terms energy: -151.543442 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -20.763 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: 367 Temperature: 1.350000 Total energy: -350.317675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.317675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.631291 (E_RNA) where: Base-Base interactions energy: -221.848 where: short stacking energy: -108.131 Base-Backbone interact. energy: -0.350 local terms energy: -128.433479 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -682.733736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.733736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.977654 (E_RNA) where: Base-Base interactions energy: -474.269 where: short stacking energy: -216.938 Base-Backbone interact. energy: 0.884 local terms energy: -209.592763 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -59.227 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -669.228523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.228523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.435061 (E_RNA) where: Base-Base interactions energy: -462.244 where: short stacking energy: -206.436 Base-Backbone interact. energy: 2.517 local terms energy: -209.708029 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -645.686497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.686497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.053895 (E_RNA) where: Base-Base interactions energy: -449.420 where: short stacking energy: -193.218 Base-Backbone interact. energy: -0.756 local terms energy: -195.877680 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -597.129509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.129509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.280950 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -175.170 Base-Backbone interact. energy: 2.601 local terms energy: -190.566524 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -39.584 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: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -603.384529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.384529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.975614 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -187.977 Base-Backbone interact. energy: -1.236 local terms energy: -172.666947 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 10.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -481.000738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.000738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.014712 (E_RNA) where: Base-Base interactions energy: -313.653 where: short stacking energy: -153.438 Base-Backbone interact. energy: 3.111 local terms energy: -170.472711 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -425.309620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.309620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.599039 (E_RNA) where: Base-Base interactions energy: -268.160 where: short stacking energy: -117.572 Base-Backbone interact. energy: -0.359 local terms energy: -157.080242 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -362.461956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.461956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.656926 (E_RNA) where: Base-Base interactions energy: -227.908 where: short stacking energy: -109.684 Base-Backbone interact. energy: -0.749 local terms energy: -133.999953 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -394.757186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.757186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.123848 (E_RNA) where: Base-Base interactions energy: -249.042 where: short stacking energy: -117.223 Base-Backbone interact. energy: -0.776 local terms energy: -145.305347 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -331.555546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.555546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.868463 (E_RNA) where: Base-Base interactions energy: -203.178 where: short stacking energy: -96.401 Base-Backbone interact. energy: -0.442 local terms energy: -128.248561 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -11.491 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: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -682.449089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.449089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.006226 (E_RNA) where: Base-Base interactions energy: -469.812 where: short stacking energy: -212.224 Base-Backbone interact. energy: 2.025 local terms energy: -215.218851 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -672.041967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.041967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.588000 (E_RNA) where: Base-Base interactions energy: -460.805 where: short stacking energy: -211.453 Base-Backbone interact. energy: 2.222 local terms energy: -214.005044 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -55.981 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -638.674993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.674993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.848235 (E_RNA) where: Base-Base interactions energy: -441.401 where: short stacking energy: -188.177 Base-Backbone interact. energy: -0.870 local terms energy: -196.577558 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -589.043984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.043984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235718 (E_RNA) where: Base-Base interactions energy: -411.245 where: short stacking energy: -171.765 Base-Backbone interact. energy: 1.852 local terms energy: -179.842157 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -46.594 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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -571.931932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.931932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.485357 (E_RNA) where: Base-Base interactions energy: -411.401 where: short stacking energy: -177.225 Base-Backbone interact. energy: -0.200 local terms energy: -169.885079 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 9.553 (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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -492.178206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.178206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.632652 (E_RNA) where: Base-Base interactions energy: -321.921 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.220 local terms energy: -170.491695 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -47.243 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: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -395.345702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.345702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.453990 (E_RNA) where: Base-Base interactions energy: -246.345 where: short stacking energy: -111.359 Base-Backbone interact. energy: -0.411 local terms energy: -148.698470 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -366.046198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.046198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.125222 (E_RNA) where: Base-Base interactions energy: -219.129 where: short stacking energy: -110.371 Base-Backbone interact. energy: -0.886 local terms energy: -146.109717 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -20.309 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: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -354.258113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.258113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.655084 (E_RNA) where: Base-Base interactions energy: -218.114 where: short stacking energy: -95.863 Base-Backbone interact. energy: -0.399 local terms energy: -136.141805 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -353.984809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.984809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.148983 (E_RNA) where: Base-Base interactions energy: -232.503 where: short stacking energy: -93.289 Base-Backbone interact. energy: -0.466 local terms energy: -121.179709 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -22.439 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: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -678.643280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.643280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.239786 (E_RNA) where: Base-Base interactions energy: -458.514 where: short stacking energy: -212.060 Base-Backbone interact. energy: -0.369 local terms energy: -220.357246 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -57.784 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -669.444276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.444276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.601468 (E_RNA) where: Base-Base interactions energy: -464.643 where: short stacking energy: -204.882 Base-Backbone interact. energy: -0.403 local terms energy: -204.555167 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -584.785965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.785965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041041 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -166.521 Base-Backbone interact. energy: -2.186 local terms energy: -193.895268 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -46.260 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: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -615.079292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.079292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.597118 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -182.474 Base-Backbone interact. energy: -0.579 local terms energy: -187.836063 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -567.328919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.328919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.937339 (E_RNA) where: Base-Base interactions energy: -395.344 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.933 local terms energy: -180.660321 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -501.215600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.215600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.571777 (E_RNA) where: Base-Base interactions energy: -324.128 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.530 local terms energy: -176.913493 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -387.028784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.028784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.065083 (E_RNA) where: Base-Base interactions energy: -234.053 where: short stacking energy: -108.951 Base-Backbone interact. energy: 0.749 local terms energy: -153.761481 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -21.530 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: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -378.500947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.500947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.500947 (E_RNA) where: Base-Base interactions energy: -224.504 where: short stacking energy: -104.076 Base-Backbone interact. energy: -1.312 local terms energy: -152.685238 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -16.127 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: 370 Temperature: 1.300000 Total energy: -367.256648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.256648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.529012 (E_RNA) where: Base-Base interactions energy: -228.550 where: short stacking energy: -115.044 Base-Backbone interact. energy: 0.004 local terms energy: -138.982440 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -20.129 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: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -338.768383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.768383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.936811 (E_RNA) where: Base-Base interactions energy: -203.959 where: short stacking energy: -104.692 Base-Backbone interact. energy: -0.457 local terms energy: -134.520352 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -20.251 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: 371 Temperature: 0.900000 Total energy: -681.419743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.419743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.555906 (E_RNA) where: Base-Base interactions energy: -468.703 where: short stacking energy: -214.630 Base-Backbone interact. energy: 1.415 local terms energy: -214.267892 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -57.985 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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -652.693168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.693168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.186079 (E_RNA) where: Base-Base interactions energy: -438.370 where: short stacking energy: -202.700 Base-Backbone interact. energy: 2.257 local terms energy: -217.072850 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -598.645775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.645775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.706141 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -171.544 Base-Backbone interact. energy: 0.467 local terms energy: -188.840951 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -44.577 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: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -581.734244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.734244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.642457 (E_RNA) where: Base-Base interactions energy: -413.742 where: short stacking energy: -177.779 Base-Backbone interact. energy: -1.005 local terms energy: -175.895325 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 8.908 (S_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: 371 Temperature: 1.100000 Total energy: -610.229422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.229422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.383320 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -184.724 Base-Backbone interact. energy: -0.521 local terms energy: -180.089170 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -48.834 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: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -484.508637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.508637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.069249 (E_RNA) where: Base-Base interactions energy: -290.994 where: short stacking energy: -144.115 Base-Backbone interact. energy: -0.122 local terms energy: -193.952638 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -47.064 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -398.411898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.411898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.919655 (E_RNA) where: Base-Base interactions energy: -249.195 where: short stacking energy: -111.846 Base-Backbone interact. energy: -1.115 local terms energy: -148.609447 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -395.141032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.141032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.384986 (E_RNA) where: Base-Base interactions energy: -252.157 where: short stacking energy: -128.294 Base-Backbone interact. energy: -0.119 local terms energy: -143.108183 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -359.408688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.408688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.500259 (E_RNA) where: Base-Base interactions energy: -215.482 where: short stacking energy: -118.930 Base-Backbone interact. energy: -0.132 local terms energy: -143.885585 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -19.132 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -336.653734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.653734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.907144 (E_RNA) where: Base-Base interactions energy: -210.913 where: short stacking energy: -95.030 Base-Backbone interact. energy: 1.573 local terms energy: -127.566660 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -12.854 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: 372 Temperature: 0.900000 Total energy: -682.951510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.951510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.079775 (E_RNA) where: Base-Base interactions energy: -476.485 where: short stacking energy: -220.682 Base-Backbone interact. energy: 0.212 local terms energy: -206.807012 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -55.791 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -664.941311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.941311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.127853 (E_RNA) where: Base-Base interactions energy: -446.293 where: short stacking energy: -195.392 Base-Backbone interact. energy: -0.378 local terms energy: -218.456155 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -57.088 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: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -589.896480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.896480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.043269 (E_RNA) where: Base-Base interactions energy: -418.022 where: short stacking energy: -185.342 Base-Backbone interact. energy: 0.194 local terms energy: -182.215803 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -44.560 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: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -585.608164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.608164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.038122 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.034 local terms energy: -176.550789 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -610.418904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.418904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.578534 (E_RNA) where: Base-Base interactions energy: -428.306 where: short stacking energy: -178.710 Base-Backbone interact. energy: 3.307 local terms energy: -185.579883 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -50.418 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: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -468.593886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.593886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.842844 (E_RNA) where: Base-Base interactions energy: -302.899 where: short stacking energy: -132.817 Base-Backbone interact. energy: -0.471 local terms energy: -165.472913 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -31.233 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: 372 Temperature: 1.200000 Total energy: -390.534715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.534715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.859297 (E_RNA) where: Base-Base interactions energy: -234.446 where: short stacking energy: -116.155 Base-Backbone interact. energy: 0.656 local terms energy: -157.069612 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -25.813 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: 372 Temperature: 1.250000 Total energy: -373.163186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.163186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.609692 (E_RNA) where: Base-Base interactions energy: -228.920 where: short stacking energy: -100.409 Base-Backbone interact. energy: -0.250 local terms energy: -144.439687 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -367.509638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.509638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.784271 (E_RNA) where: Base-Base interactions energy: -218.615 where: short stacking energy: -94.286 Base-Backbone interact. energy: -0.628 local terms energy: -148.541458 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -339.289622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.289622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.468578 (E_RNA) where: Base-Base interactions energy: -207.841 where: short stacking energy: -91.078 Base-Backbone interact. energy: 2.009 local terms energy: -133.636198 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -23.466 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: 373 Temperature: 0.900000 Total energy: -684.075843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.075843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.316738 (E_RNA) where: Base-Base interactions energy: -473.319 where: short stacking energy: -216.341 Base-Backbone interact. energy: -0.279 local terms energy: -210.718505 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -59.847 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -621.091758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.091758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.247259 (E_RNA) where: Base-Base interactions energy: -446.583 where: short stacking energy: -197.016 Base-Backbone interact. energy: 0.791 local terms energy: -184.455432 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -44.682 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -640.949967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.949967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.362921 (E_RNA) where: Base-Base interactions energy: -440.748 where: short stacking energy: -198.573 Base-Backbone interact. energy: -0.066 local terms energy: -200.548986 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -56.605 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -615.372934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.372934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.628737 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -176.138 Base-Backbone interact. energy: -0.174 local terms energy: -197.696902 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -559.785050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.785050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.478497 (E_RNA) where: Base-Base interactions energy: -388.853 where: short stacking energy: -146.936 Base-Backbone interact. energy: 0.310 local terms energy: -171.934739 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -37.817 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -494.036901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.036901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.143990 (E_RNA) where: Base-Base interactions energy: -330.441 where: short stacking energy: -127.484 Base-Backbone interact. energy: -0.584 local terms energy: -163.119277 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -25.385 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: 373 Temperature: 1.200000 Total energy: -406.186341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.186341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.050419 (E_RNA) where: Base-Base interactions energy: -243.129 where: short stacking energy: -125.451 Base-Backbone interact. energy: 3.571 local terms energy: -167.492387 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -32.323 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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -396.721172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.721172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.853067 (E_RNA) where: Base-Base interactions energy: -247.435 where: short stacking energy: -118.838 Base-Backbone interact. energy: 1.020 local terms energy: -150.438705 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -24.381 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: 373 Temperature: 1.300000 Total energy: -350.617874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.617874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.879517 (E_RNA) where: Base-Base interactions energy: -205.759 where: short stacking energy: -111.053 Base-Backbone interact. energy: -1.108 local terms energy: -144.011958 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -358.212338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.212338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.600722 (E_RNA) where: Base-Base interactions energy: -239.933 where: short stacking energy: -107.786 Base-Backbone interact. energy: -0.821 local terms energy: -118.846481 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -678.599647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.599647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.228862 (E_RNA) where: Base-Base interactions energy: -462.971 where: short stacking energy: -217.928 Base-Backbone interact. energy: -0.502 local terms energy: -215.755955 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -63.715 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: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -618.433190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.433190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.919089 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -186.067 Base-Backbone interact. energy: -0.780 local terms energy: -197.715936 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -643.094752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.094752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.933237 (E_RNA) where: Base-Base interactions energy: -448.334 where: short stacking energy: -203.426 Base-Backbone interact. energy: -0.516 local terms energy: -195.083273 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -56.676 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -610.332889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.332889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.391850 (E_RNA) where: Base-Base interactions energy: -414.576 where: short stacking energy: -175.556 Base-Backbone interact. energy: 0.217 local terms energy: -196.032711 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -47.303 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: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -544.621302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.621302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.764508 (E_RNA) where: Base-Base interactions energy: -376.074 where: short stacking energy: -161.748 Base-Backbone interact. energy: 0.932 local terms energy: -169.622680 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -40.766 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: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -491.153226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.153226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.242565 (E_RNA) where: Base-Base interactions energy: -336.230 where: short stacking energy: -148.127 Base-Backbone interact. energy: 1.098 local terms energy: -157.110640 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -407.602691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.602691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.672150 (E_RNA) where: Base-Base interactions energy: -251.097 where: short stacking energy: -139.590 Base-Backbone interact. energy: 0.836 local terms energy: -157.411164 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -370.248266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.248266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.361283 (E_RNA) where: Base-Base interactions energy: -217.970 where: short stacking energy: -94.173 Base-Backbone interact. energy: 0.595 local terms energy: -152.986426 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -15.051 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: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -371.489535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.489535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.783354 (E_RNA) where: Base-Base interactions energy: -231.616 where: short stacking energy: -112.391 Base-Backbone interact. energy: -0.892 local terms energy: -139.275607 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -22.279 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: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -353.706088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.706088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.958181 (E_RNA) where: Base-Base interactions energy: -234.551 where: short stacking energy: -102.496 Base-Backbone interact. energy: -0.447 local terms energy: -118.959796 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -9.243 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -669.207054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.207054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.526055 (E_RNA) where: Base-Base interactions energy: -465.676 where: short stacking energy: -205.475 Base-Backbone interact. energy: -0.524 local terms energy: -203.326075 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -54.072 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -659.996708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.996708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.486915 (E_RNA) where: Base-Base interactions energy: -463.343 where: short stacking energy: -215.377 Base-Backbone interact. energy: 4.980 local terms energy: -202.123632 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -58.109 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -600.318128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.318128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.254094 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -182.305 Base-Backbone interact. energy: -0.763 local terms energy: -188.933634 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 8.936 (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: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -613.523452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.523452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.847782 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -178.394 Base-Backbone interact. energy: -0.400 local terms energy: -182.770491 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -555.501423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.501423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.761531 (E_RNA) where: Base-Base interactions energy: -373.675 where: short stacking energy: -153.343 Base-Backbone interact. energy: -1.089 local terms energy: -180.997375 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -526.858437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.858437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.937717 (E_RNA) where: Base-Base interactions energy: -357.061 where: short stacking energy: -157.322 Base-Backbone interact. energy: 0.011 local terms energy: -169.888427 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -431.405993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.405993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.618004 (E_RNA) where: Base-Base interactions energy: -274.009 where: short stacking energy: -120.851 Base-Backbone interact. energy: 0.805 local terms energy: -158.414337 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -20.286 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: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -391.632748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.632748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.025900 (E_RNA) where: Base-Base interactions energy: -236.993 where: short stacking energy: -102.884 Base-Backbone interact. energy: -0.308 local terms energy: -154.724939 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -23.700 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: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -357.289081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.289081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.451239 (E_RNA) where: Base-Base interactions energy: -231.435 where: short stacking energy: -111.431 Base-Backbone interact. energy: 0.651 local terms energy: -126.666888 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -19.667 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: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -346.962663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.962663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.356487 (E_RNA) where: Base-Base interactions energy: -211.161 where: short stacking energy: -110.920 Base-Backbone interact. energy: -0.356 local terms energy: -135.840106 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -671.149587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.149587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.622781 (E_RNA) where: Base-Base interactions energy: -471.046 where: short stacking energy: -201.607 Base-Backbone interact. energy: 0.571 local terms energy: -201.147644 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -56.741 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -669.977538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.977538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.680335 (E_RNA) where: Base-Base interactions energy: -460.797 where: short stacking energy: -209.226 Base-Backbone interact. energy: 2.645 local terms energy: -212.527572 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -61.362 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -621.448452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.448452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.481803 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -173.987 Base-Backbone interact. energy: -0.870 local terms energy: -193.681901 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -586.531926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.531926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.106197 (E_RNA) where: Base-Base interactions energy: -408.045 where: short stacking energy: -174.617 Base-Backbone interact. energy: -1.034 local terms energy: -187.027067 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -41.732 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: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -534.249642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.249642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.755703 (E_RNA) where: Base-Base interactions energy: -359.970 where: short stacking energy: -163.664 Base-Backbone interact. energy: 0.431 local terms energy: -175.216162 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -35.658 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: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -505.446758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.446758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.623829 (E_RNA) where: Base-Base interactions energy: -351.479 where: short stacking energy: -150.610 Base-Backbone interact. energy: -1.135 local terms energy: -153.010137 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -437.402132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.402132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.459842 (E_RNA) where: Base-Base interactions energy: -276.829 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.325 local terms energy: -160.306707 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -33.596 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -397.529552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.529552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.575410 (E_RNA) where: Base-Base interactions energy: -257.296 where: short stacking energy: -128.425 Base-Backbone interact. energy: 3.851 local terms energy: -144.130339 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -33.475 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: 376 Temperature: 1.300000 Total energy: -389.549144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.549144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.205513 (E_RNA) where: Base-Base interactions energy: -239.908 where: short stacking energy: -110.649 Base-Backbone interact. energy: -0.810 local terms energy: -149.487232 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -337.169593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.169593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.733838 (E_RNA) where: Base-Base interactions energy: -198.488 where: short stacking energy: -94.678 Base-Backbone interact. energy: -0.675 local terms energy: -138.570338 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -691.890940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.890940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.168233 (E_RNA) where: Base-Base interactions energy: -479.875 where: short stacking energy: -215.817 Base-Backbone interact. energy: 0.682 local terms energy: -212.975090 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -57.050 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -655.534029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.534029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.620100 (E_RNA) where: Base-Base interactions energy: -461.087 where: short stacking energy: -190.063 Base-Backbone interact. energy: -0.661 local terms energy: -193.872302 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -50.469 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -648.168634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.168634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.429498 (E_RNA) where: Base-Base interactions energy: -448.234 where: short stacking energy: -205.780 Base-Backbone interact. energy: 3.275 local terms energy: -203.470565 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -54.238 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -539.963292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.963292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.539716 (E_RNA) where: Base-Base interactions energy: -356.136 where: short stacking energy: -155.925 Base-Backbone interact. energy: -1.209 local terms energy: -183.195059 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -558.471151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.471151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.179250 (E_RNA) where: Base-Base interactions energy: -392.517 where: short stacking energy: -170.832 Base-Backbone interact. energy: 0.813 local terms energy: -175.474637 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 8.708 (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: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -506.960718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.960718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.501885 (E_RNA) where: Base-Base interactions energy: -333.325 where: short stacking energy: -151.818 Base-Backbone interact. energy: -1.825 local terms energy: -172.351566 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -455.371644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.371644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.521579 (E_RNA) where: Base-Base interactions energy: -296.192 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.438 local terms energy: -158.892141 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -39.175 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: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -381.344750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.344750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.350642 (E_RNA) where: Base-Base interactions energy: -227.427 where: short stacking energy: -103.417 Base-Backbone interact. energy: -1.129 local terms energy: -152.794618 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -379.265567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.265567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.485671 (E_RNA) where: Base-Base interactions energy: -242.410 where: short stacking energy: -100.635 Base-Backbone interact. energy: -0.595 local terms energy: -136.479914 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -331.326366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.326366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.139038 (E_RNA) where: Base-Base interactions energy: -202.575 where: short stacking energy: -89.057 Base-Backbone interact. energy: -0.832 local terms energy: -128.732268 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -649.325503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.325503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.369578 (E_RNA) where: Base-Base interactions energy: -449.904 where: short stacking energy: -182.073 Base-Backbone interact. energy: -0.087 local terms energy: -199.378449 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -656.286588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.286588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.337996 (E_RNA) where: Base-Base interactions energy: -456.262 where: short stacking energy: -203.706 Base-Backbone interact. energy: -0.159 local terms energy: -199.917736 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -57.164 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -648.643197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.643197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.649240 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -194.411 Base-Backbone interact. energy: -0.918 local terms energy: -204.315304 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -52.219 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: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -557.989998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.989998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.911815 (E_RNA) where: Base-Base interactions energy: -380.627 where: short stacking energy: -165.697 Base-Backbone interact. energy: -1.101 local terms energy: -177.184137 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -43.765 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: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -577.432032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.432032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.228423 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -171.398 Base-Backbone interact. energy: -1.057 local terms energy: -188.462651 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -537.441817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.441817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.441817 (E_RNA) where: Base-Base interactions energy: -358.477 where: short stacking energy: -150.183 Base-Backbone interact. energy: -2.378 local terms energy: -176.586512 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -488.000904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.000904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.058845 (E_RNA) where: Base-Base interactions energy: -323.845 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.827 local terms energy: -163.386775 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -47.523 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: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -369.931004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.931004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.695416 (E_RNA) where: Base-Base interactions energy: -226.606 where: short stacking energy: -120.402 Base-Backbone interact. energy: -1.061 local terms energy: -143.027980 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -344.931022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.931022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.258099 (E_RNA) where: Base-Base interactions energy: -206.633 where: short stacking energy: -93.028 Base-Backbone interact. energy: -0.910 local terms energy: -137.715181 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -17.420 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: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -334.732094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.732094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.178711 (E_RNA) where: Base-Base interactions energy: -184.216 where: short stacking energy: -75.043 Base-Backbone interact. energy: 2.146 local terms energy: -153.108141 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -14.069 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: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -658.663696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.663696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.962989 (E_RNA) where: Base-Base interactions energy: -457.339 where: short stacking energy: -194.073 Base-Backbone interact. energy: 0.369 local terms energy: -201.992977 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -50.426 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -662.047240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.047240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.585231 (E_RNA) where: Base-Base interactions energy: -451.975 where: short stacking energy: -199.499 Base-Backbone interact. energy: -0.685 local terms energy: -209.924975 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -58.823 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -649.858716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.858716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.965936 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -198.069 Base-Backbone interact. energy: -0.617 local terms energy: -206.889843 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -56.127 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: 379 Temperature: 1.050000 Total energy: -593.085601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.085601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.532859 (E_RNA) where: Base-Base interactions energy: -410.133 where: short stacking energy: -175.585 Base-Backbone interact. energy: 0.476 local terms energy: -192.876195 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 9.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -569.114512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.114512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437691 (E_RNA) where: Base-Base interactions energy: -386.618 where: short stacking energy: -165.013 Base-Backbone interact. energy: -1.637 local terms energy: -181.182573 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -46.624 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: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -522.398738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.398738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.563560 (E_RNA) where: Base-Base interactions energy: -345.598 where: short stacking energy: -147.715 Base-Backbone interact. energy: -1.643 local terms energy: -175.323036 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -491.392286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.392286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.312700 (E_RNA) where: Base-Base interactions energy: -324.463 where: short stacking energy: -146.305 Base-Backbone interact. energy: 0.561 local terms energy: -168.411011 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -41.280 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: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -350.274544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.274544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.501278 (E_RNA) where: Base-Base interactions energy: -222.477 where: short stacking energy: -100.654 Base-Backbone interact. energy: -0.536 local terms energy: -127.488516 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -17.276 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: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -364.364326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.364326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.486957 (E_RNA) where: Base-Base interactions energy: -211.953 where: short stacking energy: -108.111 Base-Backbone interact. energy: -0.543 local terms energy: -151.991574 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -24.530 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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -362.026266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.026266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.440110 (E_RNA) where: Base-Base interactions energy: -220.696 where: short stacking energy: -113.633 Base-Backbone interact. energy: -0.664 local terms energy: -141.080060 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -678.300599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.300599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.714230 (E_RNA) where: Base-Base interactions energy: -468.301 where: short stacking energy: -210.567 Base-Backbone interact. energy: -1.157 local terms energy: -209.256501 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -649.141697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.141697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.290014 (E_RNA) where: Base-Base interactions energy: -457.610 where: short stacking energy: -196.539 Base-Backbone interact. energy: -0.830 local terms energy: -190.850574 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -648.547717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.547717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.602814 (E_RNA) where: Base-Base interactions energy: -453.716 where: short stacking energy: -203.454 Base-Backbone interact. energy: -0.695 local terms energy: -195.192289 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -56.746 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -586.961220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.307263 (E_RNA) where: Base-Base interactions energy: -401.931 where: short stacking energy: -170.216 Base-Backbone interact. energy: 0.139 local terms energy: -193.515328 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 8.346 (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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -582.147330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.147330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.103201 (E_RNA) where: Base-Base interactions energy: -413.612 where: short stacking energy: -165.372 Base-Backbone interact. energy: -1.105 local terms energy: -168.386507 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -519.653752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.653752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.053317 (E_RNA) where: Base-Base interactions energy: -353.079 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.363 local terms energy: -166.611174 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -478.467442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.467442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.631426 (E_RNA) where: Base-Base interactions energy: -318.703 where: short stacking energy: -148.850 Base-Backbone interact. energy: -0.392 local terms energy: -159.536892 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -381.659939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.659939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.818392 (E_RNA) where: Base-Base interactions energy: -219.349 where: short stacking energy: -100.977 Base-Backbone interact. energy: -0.370 local terms energy: -162.099599 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -362.621163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.621163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.393419 (E_RNA) where: Base-Base interactions energy: -202.490 where: short stacking energy: -106.251 Base-Backbone interact. energy: 0.381 local terms energy: -161.284898 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -21.535 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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -327.456091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.456091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.838546 (E_RNA) where: Base-Base interactions energy: -194.329 where: short stacking energy: -85.472 Base-Backbone interact. energy: -0.627 local terms energy: -132.882852 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -16.888 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: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -677.046751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.046751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.078567 (E_RNA) where: Base-Base interactions energy: -457.763 where: short stacking energy: -206.217 Base-Backbone interact. energy: -0.668 local terms energy: -218.647610 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -53.449 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: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -638.319503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.319503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.425132 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -181.460 Base-Backbone interact. energy: -0.035 local terms energy: -199.031286 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -637.086740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.086740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.538211 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -198.639 Base-Backbone interact. energy: 0.071 local terms energy: -205.012260 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -58.649 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: 381 Temperature: 1.050000 Total energy: -585.811974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.252470 (E_RNA) where: Base-Base interactions energy: -390.935 where: short stacking energy: -179.222 Base-Backbone interact. energy: 4.279 local terms energy: -199.596603 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -582.263509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.263509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.331548 (E_RNA) where: Base-Base interactions energy: -413.016 where: short stacking energy: -180.521 Base-Backbone interact. energy: -1.416 local terms energy: -177.900153 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 10.068 (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: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -501.926136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.926136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.013571 (E_RNA) where: Base-Base interactions energy: -346.980 where: short stacking energy: -136.986 Base-Backbone interact. energy: 1.220 local terms energy: -156.253475 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -459.356479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.356479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.956796 (E_RNA) where: Base-Base interactions energy: -300.051 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.438 local terms energy: -159.468445 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -34.269 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: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -385.634405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.634405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.686584 (E_RNA) where: Base-Base interactions energy: -232.695 where: short stacking energy: -122.636 Base-Backbone interact. energy: -0.715 local terms energy: -152.276493 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -355.504424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.504424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.302339 (E_RNA) where: Base-Base interactions energy: -212.554 where: short stacking energy: -96.304 Base-Backbone interact. energy: -0.307 local terms energy: -143.441612 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -366.579525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.579525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.305247 (E_RNA) where: Base-Base interactions energy: -223.696 where: short stacking energy: -102.157 Base-Backbone interact. energy: -0.560 local terms energy: -143.049481 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -652.724641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.724641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.811821 (E_RNA) where: Base-Base interactions energy: -450.815 where: short stacking energy: -192.920 Base-Backbone interact. energy: -1.182 local terms energy: -200.814699 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -670.439280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.439280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.611840 (E_RNA) where: Base-Base interactions energy: -455.310 where: short stacking energy: -208.765 Base-Backbone interact. energy: -0.548 local terms energy: -214.754172 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -56.797 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -633.844866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.844866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.816561 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -195.462 Base-Backbone interact. energy: -0.460 local terms energy: -203.257239 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -56.552 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: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -567.562567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.562567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.070536 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.087 local terms energy: -188.488304 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -48.036 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: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -584.354635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.354635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.365041 (E_RNA) where: Base-Base interactions energy: -401.468 where: short stacking energy: -173.099 Base-Backbone interact. energy: -1.107 local terms energy: -189.789722 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 8.010 (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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -510.280145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.280145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.374666 (E_RNA) where: Base-Base interactions energy: -344.223 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.703 local terms energy: -165.448502 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -31.497 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: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -377.019096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.019096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.179315 (E_RNA) where: Base-Base interactions energy: -238.372 where: short stacking energy: -132.931 Base-Backbone interact. energy: -0.298 local terms energy: -138.509119 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -30.792 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: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -452.187728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.187728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.595939 (E_RNA) where: Base-Base interactions energy: -292.406 where: short stacking energy: -122.371 Base-Backbone interact. energy: 0.563 local terms energy: -160.752942 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -34.109 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: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -380.673860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.673860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.009334 (E_RNA) where: Base-Base interactions energy: -235.246 where: short stacking energy: -97.223 Base-Backbone interact. energy: -0.171 local terms energy: -145.592603 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -21.788 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: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -356.820929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.820929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.527941 (E_RNA) where: Base-Base interactions energy: -221.364 where: short stacking energy: -107.783 Base-Backbone interact. energy: -0.569 local terms energy: -135.594098 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -666.068265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.068265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.116453 (E_RNA) where: Base-Base interactions energy: -473.055 where: short stacking energy: -192.251 Base-Backbone interact. energy: -0.783 local terms energy: -192.278066 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.964 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: 383 Temperature: 0.950000 Total energy: -672.429089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.429089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.493832 (E_RNA) where: Base-Base interactions energy: -448.092 where: short stacking energy: -200.366 Base-Backbone interact. energy: 0.470 local terms energy: -224.871830 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -60.370 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: 383 Temperature: 1.000000 Total energy: -634.977058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.977058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.548553 (E_RNA) where: Base-Base interactions energy: -427.035 where: short stacking energy: -195.670 Base-Backbone interact. energy: -0.052 local terms energy: -208.462144 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -50.652 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: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -586.757711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.757711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.609026 (E_RNA) where: Base-Base interactions energy: -403.211 where: short stacking energy: -182.163 Base-Backbone interact. energy: 0.957 local terms energy: -192.355076 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -551.996211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.996211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.339888 (E_RNA) where: Base-Base interactions energy: -360.771 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.793 local terms energy: -190.775543 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -537.108941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.108941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.165875 (E_RNA) where: Base-Base interactions energy: -371.710 where: short stacking energy: -144.005 Base-Backbone interact. energy: -2.411 local terms energy: -163.044754 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -358.715871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.715871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.747882 (E_RNA) where: Base-Base interactions energy: -219.392 where: short stacking energy: -98.192 Base-Backbone interact. energy: -0.340 local terms energy: -139.015167 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -451.437972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.437972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.508450 (E_RNA) where: Base-Base interactions energy: -287.222 where: short stacking energy: -128.154 Base-Backbone interact. energy: 2.388 local terms energy: -167.674876 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -370.299109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.299109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.204781 (E_RNA) where: Base-Base interactions energy: -229.309 where: short stacking energy: -99.657 Base-Backbone interact. energy: -1.009 local terms energy: -140.887463 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -337.478361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.478361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.772037 (E_RNA) where: Base-Base interactions energy: -184.638 where: short stacking energy: -89.422 Base-Backbone interact. energy: -0.455 local terms energy: -152.679338 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -686.759297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.759297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.347411 (E_RNA) where: Base-Base interactions energy: -476.430 where: short stacking energy: -215.332 Base-Backbone interact. energy: -0.674 local terms energy: -210.243553 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -55.695 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: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -646.756680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.756680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.876393 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -192.187 Base-Backbone interact. energy: 0.629 local terms energy: -207.791843 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -48.664 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -628.038479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.038479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.924653 (E_RNA) where: Base-Base interactions energy: -430.372 where: short stacking energy: -191.687 Base-Backbone interact. energy: -0.774 local terms energy: -197.778543 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -55.187 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: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -582.482633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.482633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626267 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -179.973 Base-Backbone interact. energy: -0.278 local terms energy: -176.273442 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 10.144 (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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -545.852572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.852572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.768259 (E_RNA) where: Base-Base interactions energy: -366.852 where: short stacking energy: -143.226 Base-Backbone interact. energy: -1.607 local terms energy: -178.309308 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -521.536907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.536907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.818650 (E_RNA) where: Base-Base interactions energy: -362.943 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.691 local terms energy: -158.185041 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -40.577 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: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -464.434938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.434938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.054640 (E_RNA) where: Base-Base interactions energy: -289.164 where: short stacking energy: -129.120 Base-Backbone interact. energy: -0.378 local terms energy: -175.512663 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -36.194 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: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -394.021461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.021461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.396592 (E_RNA) where: Base-Base interactions energy: -244.374 where: short stacking energy: -118.746 Base-Backbone interact. energy: -0.773 local terms energy: -149.249157 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -356.191619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.191619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.686724 (E_RNA) where: Base-Base interactions energy: -216.524 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.285 local terms energy: -139.878089 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -20.628 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: 384 Temperature: 1.350000 Total energy: -343.576462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.576462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.793805 (E_RNA) where: Base-Base interactions energy: -216.673 where: short stacking energy: -102.319 Base-Backbone interact. energy: -0.396 local terms energy: -126.723971 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -669.473902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.473902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.223778 (E_RNA) where: Base-Base interactions energy: -462.238 where: short stacking energy: -208.242 Base-Backbone interact. energy: -0.933 local terms energy: -207.053174 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -642.157262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.157262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.220006 (E_RNA) where: Base-Base interactions energy: -445.605 where: short stacking energy: -188.336 Base-Backbone interact. energy: -0.666 local terms energy: -195.948416 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -624.482024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.482024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.510435 (E_RNA) where: Base-Base interactions energy: -426.452 where: short stacking energy: -186.757 Base-Backbone interact. energy: -1.525 local terms energy: -196.533663 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -52.352 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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -571.695695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.695695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.980116 (E_RNA) where: Base-Base interactions energy: -392.792 where: short stacking energy: -175.726 Base-Backbone interact. energy: -0.976 local terms energy: -187.212113 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -542.485742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.485742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.650143 (E_RNA) where: Base-Base interactions energy: -347.854 where: short stacking energy: -142.799 Base-Backbone interact. energy: 0.749 local terms energy: -195.545587 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -555.370511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.370511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.014439 (E_RNA) where: Base-Base interactions energy: -387.123 where: short stacking energy: -170.193 Base-Backbone interact. energy: 0.474 local terms energy: -169.366030 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -460.790913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.790913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.382454 (E_RNA) where: Base-Base interactions energy: -290.783 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.458 local terms energy: -170.142115 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -362.322784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.322784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.395496 (E_RNA) where: Base-Base interactions energy: -230.125 where: short stacking energy: -91.963 Base-Backbone interact. energy: -1.040 local terms energy: -131.229942 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -22.053 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: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -367.790158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.790158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.818864 (E_RNA) where: Base-Base interactions energy: -238.482 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.107 local terms energy: -129.229434 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -24.130 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: 385 Temperature: 1.350000 Total energy: -351.933145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.933145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.312077 (E_RNA) where: Base-Base interactions energy: -204.481 where: short stacking energy: -101.362 Base-Backbone interact. energy: -0.449 local terms energy: -147.381595 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -673.835992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.835992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.989479 (E_RNA) where: Base-Base interactions energy: -461.764 where: short stacking energy: -214.677 Base-Backbone interact. energy: -0.276 local terms energy: -211.950157 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -645.317421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.317421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.779007 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -183.518 Base-Backbone interact. energy: -0.689 local terms energy: -204.900338 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -49.951 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: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -641.792250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.792250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.880953 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -197.635 Base-Backbone interact. energy: -0.498 local terms energy: -207.091796 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -53.186 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: 386 Temperature: 1.050000 Total energy: -599.449513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.449513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.930907 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -179.432 Base-Backbone interact. energy: 1.514 local terms energy: -197.688150 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -53.571 Dist. restrs. and SS energy: 9.481 (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: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -555.497825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.497825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.738017 (E_RNA) where: Base-Base interactions energy: -384.431 where: short stacking energy: -176.422 Base-Backbone interact. energy: 0.676 local terms energy: -171.982839 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -44.147 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: 386 Temperature: 1.150000 Total energy: -539.315006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.315006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.012457 (E_RNA) where: Base-Base interactions energy: -381.708 where: short stacking energy: -151.371 Base-Backbone interact. energy: -1.494 local terms energy: -156.810315 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -35.625 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: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -478.743269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.743269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.009342 (E_RNA) where: Base-Base interactions energy: -326.446 where: short stacking energy: -146.074 Base-Backbone interact. energy: -0.087 local terms energy: -152.476062 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -35.579 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: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -381.109543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.109543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.677250 (E_RNA) where: Base-Base interactions energy: -236.054 where: short stacking energy: -123.273 Base-Backbone interact. energy: 1.878 local terms energy: -147.500457 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -351.445114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.445114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.980667 (E_RNA) where: Base-Base interactions energy: -235.652 where: short stacking energy: -104.908 Base-Backbone interact. energy: 1.115 local terms energy: -117.443788 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -346.611958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.611958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.991447 (E_RNA) where: Base-Base interactions energy: -222.656 where: short stacking energy: -101.970 Base-Backbone interact. energy: -0.255 local terms energy: -124.080324 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -681.901402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.901402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.777416 (E_RNA) where: Base-Base interactions energy: -472.919 where: short stacking energy: -215.289 Base-Backbone interact. energy: -0.940 local terms energy: -208.917681 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -641.161003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.161003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.355660 (E_RNA) where: Base-Base interactions energy: -433.820 where: short stacking energy: -203.992 Base-Backbone interact. energy: -0.306 local terms energy: -207.229682 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -58.485 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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -615.278015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.278015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.317733 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.031 local terms energy: -185.363728 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -42.391 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: 387 Temperature: 1.050000 Total energy: -624.224678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.224678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.678608 (E_RNA) where: Base-Base interactions energy: -435.610 where: short stacking energy: -195.542 Base-Backbone interact. energy: -1.091 local terms energy: -198.977343 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 11.454 (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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -550.167423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.167423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.234639 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.495 local terms energy: -166.289192 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -528.024060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.024060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.632391 (E_RNA) where: Base-Base interactions energy: -358.145 where: short stacking energy: -143.751 Base-Backbone interact. energy: -1.987 local terms energy: -168.500083 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -465.892594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.892594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.103711 (E_RNA) where: Base-Base interactions energy: -289.911 where: short stacking energy: -154.095 Base-Backbone interact. energy: 0.047 local terms energy: -176.240058 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -371.659437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.659437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.822248 (E_RNA) where: Base-Base interactions energy: -235.706 where: short stacking energy: -116.766 Base-Backbone interact. energy: -0.725 local terms energy: -135.390568 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -352.959283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.959283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.975578 (E_RNA) where: Base-Base interactions energy: -218.268 where: short stacking energy: -106.928 Base-Backbone interact. energy: 0.194 local terms energy: -134.902213 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -16.309 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: 387 Temperature: 1.350000 Total energy: -340.215351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.215351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.336393 (E_RNA) where: Base-Base interactions energy: -218.429 where: short stacking energy: -96.361 Base-Backbone interact. energy: -1.389 local terms energy: -120.517581 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -14.865 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: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -676.555440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.555440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.735961 (E_RNA) where: Base-Base interactions energy: -456.755 where: short stacking energy: -212.657 Base-Backbone interact. energy: -1.028 local terms energy: -218.952752 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -58.497 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -667.818880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.818880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.197057 (E_RNA) where: Base-Base interactions energy: -462.031 where: short stacking energy: -208.787 Base-Backbone interact. energy: -0.962 local terms energy: -205.204398 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -58.956 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: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -610.696541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.696541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.106825 (E_RNA) where: Base-Base interactions energy: -415.474 where: short stacking energy: -192.674 Base-Backbone interact. energy: -0.055 local terms energy: -204.578133 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -609.224526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.224526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.292654 (E_RNA) where: Base-Base interactions energy: -406.397 where: short stacking energy: -181.942 Base-Backbone interact. energy: -0.513 local terms energy: -202.382109 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -46.093 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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -523.913391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.913391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.948691 (E_RNA) where: Base-Base interactions energy: -337.059 where: short stacking energy: -147.050 Base-Backbone interact. energy: -1.478 local terms energy: -185.411861 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -517.785627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.785627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.925353 (E_RNA) where: Base-Base interactions energy: -358.342 where: short stacking energy: -163.775 Base-Backbone interact. energy: 0.227 local terms energy: -159.810620 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -45.776 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: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -464.482022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.482022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.826627 (E_RNA) where: Base-Base interactions energy: -290.790 where: short stacking energy: -129.575 Base-Backbone interact. energy: -0.845 local terms energy: -173.191700 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -379.136554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.136554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.808068 (E_RNA) where: Base-Base interactions energy: -237.375 where: short stacking energy: -115.682 Base-Backbone interact. energy: -0.301 local terms energy: -142.132348 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -346.647956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.647956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.817401 (E_RNA) where: Base-Base interactions energy: -208.443 where: short stacking energy: -96.498 Base-Backbone interact. energy: 0.270 local terms energy: -138.644734 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -18.873 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: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -378.557807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.557807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.751393 (E_RNA) where: Base-Base interactions energy: -228.627 where: short stacking energy: -108.520 Base-Backbone interact. energy: -0.381 local terms energy: -149.743403 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -29.818 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: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -689.390070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.390070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.810583 (E_RNA) where: Base-Base interactions energy: -479.746 where: short stacking energy: -220.162 Base-Backbone interact. energy: -1.226 local terms energy: -208.838655 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -53.543 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -660.910991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.910991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.578748 (E_RNA) where: Base-Base interactions energy: -464.343 where: short stacking energy: -220.018 Base-Backbone interact. energy: 3.480 local terms energy: -200.715785 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -58.615 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -612.186706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.186706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.434948 (E_RNA) where: Base-Base interactions energy: -443.826 where: short stacking energy: -209.442 Base-Backbone interact. energy: 0.662 local terms energy: -179.270899 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 10.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -614.990867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.990867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.283552 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -184.174 Base-Backbone interact. energy: -0.367 local terms energy: -189.132167 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -555.918811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.918811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.311679 (E_RNA) where: Base-Base interactions energy: -377.704 where: short stacking energy: -152.965 Base-Backbone interact. energy: -1.495 local terms energy: -177.112757 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -532.375700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.375700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.537912 (E_RNA) where: Base-Base interactions energy: -352.636 where: short stacking energy: -150.882 Base-Backbone interact. energy: -1.098 local terms energy: -178.803394 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -37.924 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: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -472.523380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.523380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.928738 (E_RNA) where: Base-Base interactions energy: -311.452 where: short stacking energy: -143.225 Base-Backbone interact. energy: 0.008 local terms energy: -161.485107 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -379.398531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.398531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.568736 (E_RNA) where: Base-Base interactions energy: -231.056 where: short stacking energy: -105.723 Base-Backbone interact. energy: 2.636 local terms energy: -151.149100 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -21.422 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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -369.105877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.105877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.640313 (E_RNA) where: Base-Base interactions energy: -230.317 where: short stacking energy: -104.906 Base-Backbone interact. energy: 0.075 local terms energy: -139.398626 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -350.904073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.904073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.950398 (E_RNA) where: Base-Base interactions energy: -216.593 where: short stacking energy: -100.155 Base-Backbone interact. energy: 0.408 local terms energy: -134.766216 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -13.385 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: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -677.840504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.840504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.226446 (E_RNA) where: Base-Base interactions energy: -464.911 where: short stacking energy: -204.198 Base-Backbone interact. energy: -0.261 local terms energy: -213.055144 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -57.830 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: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -660.246454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.246454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.822556 (E_RNA) where: Base-Base interactions energy: -460.470 where: short stacking energy: -209.373 Base-Backbone interact. energy: 0.231 local terms energy: -200.583177 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -629.707122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.707122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.879498 (E_RNA) where: Base-Base interactions energy: -444.070 where: short stacking energy: -197.481 Base-Backbone interact. energy: -0.436 local terms energy: -185.373381 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -580.706494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.706494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.202238 (E_RNA) where: Base-Base interactions energy: -405.773 where: short stacking energy: -185.668 Base-Backbone interact. energy: -0.979 local terms energy: -183.449955 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 9.496 (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: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -545.280918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.280918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.340259 (E_RNA) where: Base-Base interactions energy: -365.079 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.975 local terms energy: -179.286553 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -44.745 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: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -545.149666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.149666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.548827 (E_RNA) where: Base-Base interactions energy: -365.124 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.827 local terms energy: -179.597495 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -435.925717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.925717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.928274 (E_RNA) where: Base-Base interactions energy: -281.995 where: short stacking energy: -136.332 Base-Backbone interact. energy: -0.482 local terms energy: -153.451629 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -411.051203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.051203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.224158 (E_RNA) where: Base-Base interactions energy: -266.056 where: short stacking energy: -127.727 Base-Backbone interact. energy: -0.361 local terms energy: -144.807556 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -24.853 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: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -350.620602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.620602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.899426 (E_RNA) where: Base-Base interactions energy: -203.836 where: short stacking energy: -101.397 Base-Backbone interact. energy: 1.828 local terms energy: -148.891883 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -15.314 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: 390 Temperature: 1.350000 Total energy: -328.853749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.853749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.779783 (E_RNA) where: Base-Base interactions energy: -194.526 where: short stacking energy: -99.527 Base-Backbone interact. energy: -1.253 local terms energy: -134.001669 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -684.317357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.317357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.648589 (E_RNA) where: Base-Base interactions energy: -473.106 where: short stacking energy: -217.791 Base-Backbone interact. energy: -0.534 local terms energy: -212.008485 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -666.638136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.638136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.187121 (E_RNA) where: Base-Base interactions energy: -456.659 where: short stacking energy: -201.512 Base-Backbone interact. energy: -0.986 local terms energy: -209.542213 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -54.601 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: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -620.462346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.462346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.920475 (E_RNA) where: Base-Base interactions energy: -431.433 where: short stacking energy: -190.877 Base-Backbone interact. energy: -0.958 local terms energy: -188.529125 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -590.329323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.329323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.228975 (E_RNA) where: Base-Base interactions energy: -422.331 where: short stacking energy: -175.800 Base-Backbone interact. energy: -1.543 local terms energy: -176.354951 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -565.028466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.028466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.211752 (E_RNA) where: Base-Base interactions energy: -384.960 where: short stacking energy: -166.094 Base-Backbone interact. energy: -1.445 local terms energy: -178.806318 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -539.564123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.564123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.011979 (E_RNA) where: Base-Base interactions energy: -373.409 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.767 local terms energy: -165.835721 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -44.647 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: 391 Temperature: 1.200000 Total energy: -430.752912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.752912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.067765 (E_RNA) where: Base-Base interactions energy: -263.939 where: short stacking energy: -116.956 Base-Backbone interact. energy: -0.164 local terms energy: -166.965481 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -437.207390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.207390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.671467 (E_RNA) where: Base-Base interactions energy: -278.403 where: short stacking energy: -129.911 Base-Backbone interact. energy: 1.056 local terms energy: -160.324529 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -36.329 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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -362.421709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.421709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.434087 (E_RNA) where: Base-Base interactions energy: -209.880 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.716 local terms energy: -151.837376 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -15.869 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: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -330.825081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.825081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.367925 (E_RNA) where: Base-Base interactions energy: -208.108 where: short stacking energy: -99.534 Base-Backbone interact. energy: -0.687 local terms energy: -124.573107 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -674.788576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.788576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.867264 (E_RNA) where: Base-Base interactions energy: -467.026 where: short stacking energy: -213.068 Base-Backbone interact. energy: 0.108 local terms energy: -208.948450 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -671.125903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.125903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.633562 (E_RNA) where: Base-Base interactions energy: -465.542 where: short stacking energy: -211.493 Base-Backbone interact. energy: -0.978 local terms energy: -205.113249 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -622.387958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.387958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.555396 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -183.953 Base-Backbone interact. energy: -1.039 local terms energy: -189.411501 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -46.905 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: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -599.259668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.259668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.019384 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -184.297 Base-Backbone interact. energy: -0.476 local terms energy: -187.789905 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -547.896271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.896271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.215515 (E_RNA) where: Base-Base interactions energy: -375.520 where: short stacking energy: -165.093 Base-Backbone interact. energy: -1.842 local terms energy: -170.852892 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -522.316681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.316681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.844046 (E_RNA) where: Base-Base interactions energy: -348.167 where: short stacking energy: -156.998 Base-Backbone interact. energy: -0.306 local terms energy: -174.371923 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -467.249922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.249922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.717843 (E_RNA) where: Base-Base interactions energy: -281.403 where: short stacking energy: -136.720 Base-Backbone interact. energy: -0.603 local terms energy: -185.711948 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -406.141949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.141949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.239466 (E_RNA) where: Base-Base interactions energy: -245.582 where: short stacking energy: -121.221 Base-Backbone interact. energy: -0.421 local terms energy: -160.237044 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -348.257778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.257778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.543631 (E_RNA) where: Base-Base interactions energy: -215.659 where: short stacking energy: -96.822 Base-Backbone interact. energy: 0.600 local terms energy: -133.485153 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -7.945 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: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -333.355003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.355003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.491980 (E_RNA) where: Base-Base interactions energy: -204.360 where: short stacking energy: -96.338 Base-Backbone interact. energy: -0.216 local terms energy: -128.915722 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -13.578 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: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -676.368949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.368949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.846781 (E_RNA) where: Base-Base interactions energy: -460.999 where: short stacking energy: -212.040 Base-Backbone interact. energy: -0.511 local terms energy: -215.336897 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -59.657 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: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -646.226043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.226043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.743137 (E_RNA) where: Base-Base interactions energy: -449.438 where: short stacking energy: -204.140 Base-Backbone interact. energy: -0.112 local terms energy: -197.192854 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -629.688076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.688076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.079869 (E_RNA) where: Base-Base interactions energy: -445.124 where: short stacking energy: -190.200 Base-Backbone interact. energy: -0.818 local terms energy: -184.137855 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -47.236 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: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -592.917699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.917699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.167764 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -185.257 Base-Backbone interact. energy: -0.990 local terms energy: -181.348752 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -51.145 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: 393 Temperature: 1.100000 Total energy: -538.776262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.776262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.305072 (E_RNA) where: Base-Base interactions energy: -364.471 where: short stacking energy: -150.593 Base-Backbone interact. energy: -1.412 local terms energy: -173.421937 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -559.489351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.003297 (E_RNA) where: Base-Base interactions energy: -374.255 where: short stacking energy: -171.584 Base-Backbone interact. energy: 0.485 local terms energy: -186.233306 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -435.877491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.877491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.897483 (E_RNA) where: Base-Base interactions energy: -289.049 where: short stacking energy: -116.593 Base-Backbone interact. energy: 0.836 local terms energy: -148.684709 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -28.436 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: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -376.705340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.705340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.841106 (E_RNA) where: Base-Base interactions energy: -231.849 where: short stacking energy: -101.809 Base-Backbone interact. energy: -0.656 local terms energy: -144.335907 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -20.496 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -347.712447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.712447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.819910 (E_RNA) where: Base-Base interactions energy: -215.368 where: short stacking energy: -103.559 Base-Backbone interact. energy: -0.012 local terms energy: -132.439410 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -16.817 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: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -340.969318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.969318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.133881 (E_RNA) where: Base-Base interactions energy: -205.121 where: short stacking energy: -82.681 Base-Backbone interact. energy: -1.311 local terms energy: -134.702368 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -17.669 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: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -678.344946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.344946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.993656 (E_RNA) where: Base-Base interactions energy: -464.724 where: short stacking energy: -212.427 Base-Backbone interact. energy: -1.426 local terms energy: -212.843120 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -57.006 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: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -665.704953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.704953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.264228 (E_RNA) where: Base-Base interactions energy: -461.912 where: short stacking energy: -207.127 Base-Backbone interact. energy: -0.832 local terms energy: -203.520552 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -55.597 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -618.159443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.159443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.472881 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -191.544 Base-Backbone interact. energy: 0.059 local terms energy: -194.859616 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 9.313 (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: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -614.914395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.914395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.030482 (E_RNA) where: Base-Base interactions energy: -429.141 where: short stacking energy: -175.393 Base-Backbone interact. energy: -0.500 local terms energy: -185.389725 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -562.866963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.866963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969481 (E_RNA) where: Base-Base interactions energy: -382.215 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.792 local terms energy: -179.962378 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -491.315549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.315549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.389413 (E_RNA) where: Base-Base interactions energy: -329.231 where: short stacking energy: -132.030 Base-Backbone interact. energy: -1.609 local terms energy: -160.548977 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -439.208649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.208649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.552154 (E_RNA) where: Base-Base interactions energy: -298.046 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.710 local terms energy: -140.795568 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -19.798 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: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -399.022603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.022603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.188706 (E_RNA) where: Base-Base interactions energy: -273.236 where: short stacking energy: -107.401 Base-Backbone interact. energy: 1.176 local terms energy: -127.128150 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -19.569 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: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -344.062798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.062798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.553939 (E_RNA) where: Base-Base interactions energy: -221.973 where: short stacking energy: -100.377 Base-Backbone interact. energy: -0.578 local terms energy: -122.003753 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -319.407989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.407989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.529996 (E_RNA) where: Base-Base interactions energy: -181.413 where: short stacking energy: -89.822 Base-Backbone interact. energy: -0.435 local terms energy: -137.681764 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -12.421 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: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -681.065647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.065647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.896430 (E_RNA) where: Base-Base interactions energy: -473.973 where: short stacking energy: -209.176 Base-Backbone interact. energy: -0.917 local terms energy: -207.006055 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -665.882298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.882298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.212858 (E_RNA) where: Base-Base interactions energy: -457.204 where: short stacking energy: -213.836 Base-Backbone interact. energy: 1.046 local terms energy: -210.054576 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -59.462 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: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -602.469089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.469089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.090081 (E_RNA) where: Base-Base interactions energy: -419.975 where: short stacking energy: -179.307 Base-Backbone interact. energy: 0.776 local terms energy: -193.891697 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -48.096 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: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -610.477073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.477073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.532035 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -178.671 Base-Backbone interact. energy: -0.788 local terms energy: -176.308217 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -569.872550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.251903 (E_RNA) where: Base-Base interactions energy: -392.401 where: short stacking energy: -170.396 Base-Backbone interact. energy: -1.445 local terms energy: -176.406336 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -46.652 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: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -448.842203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.842203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.171078 (E_RNA) where: Base-Base interactions energy: -285.291 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.382 local terms energy: -163.497673 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -523.484168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.484168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.642060 (E_RNA) where: Base-Base interactions energy: -365.896 where: short stacking energy: -150.860 Base-Backbone interact. energy: -1.457 local terms energy: -156.288596 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -36.609 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: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -357.305721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.305721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.548667 (E_RNA) where: Base-Base interactions energy: -227.848 where: short stacking energy: -117.257 Base-Backbone interact. energy: 0.383 local terms energy: -130.084081 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -17.034 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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -355.928744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.928744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.961763 (E_RNA) where: Base-Base interactions energy: -212.975 where: short stacking energy: -102.237 Base-Backbone interact. energy: 0.252 local terms energy: -143.238039 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -12.382 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: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -314.565087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.565087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.226572 (E_RNA) where: Base-Base interactions energy: -196.066 where: short stacking energy: -95.698 Base-Backbone interact. energy: 3.915 local terms energy: -123.074967 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -683.701392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.701392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.111355 (E_RNA) where: Base-Base interactions energy: -464.489 where: short stacking energy: -199.652 Base-Backbone interact. energy: -0.632 local terms energy: -218.990207 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -58.073 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -661.456315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.456315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.504584 (E_RNA) where: Base-Base interactions energy: -457.668 where: short stacking energy: -205.480 Base-Backbone interact. energy: -1.688 local terms energy: -203.148050 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -595.521192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.521192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.275102 (E_RNA) where: Base-Base interactions energy: -412.885 where: short stacking energy: -185.269 Base-Backbone interact. energy: 1.955 local terms energy: -193.344951 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -617.320099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.320099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.653151 (E_RNA) where: Base-Base interactions energy: -433.151 where: short stacking energy: -194.210 Base-Backbone interact. energy: -0.893 local terms energy: -183.610038 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -50.736 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -546.380362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.380362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.668993 (E_RNA) where: Base-Base interactions energy: -372.759 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.730 local terms energy: -173.179993 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -462.092302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.092302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.433817 (E_RNA) where: Base-Base interactions energy: -306.765 where: short stacking energy: -131.814 Base-Backbone interact. energy: 1.155 local terms energy: -156.823564 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -34.299 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: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -481.322823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.322823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.867847 (E_RNA) where: Base-Base interactions energy: -322.464 where: short stacking energy: -123.524 Base-Backbone interact. energy: -0.986 local terms energy: -158.417301 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -377.122424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.122424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.146638 (E_RNA) where: Base-Base interactions energy: -217.660 where: short stacking energy: -100.625 Base-Backbone interact. energy: -0.174 local terms energy: -159.313001 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -19.004 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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -375.942811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.942811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.122046 (E_RNA) where: Base-Base interactions energy: -236.989 where: short stacking energy: -107.925 Base-Backbone interact. energy: -0.718 local terms energy: -138.415718 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -328.422501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.422501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.552276 (E_RNA) where: Base-Base interactions energy: -197.350 where: short stacking energy: -96.318 Base-Backbone interact. energy: 1.896 local terms energy: -133.098468 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -16.287 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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -681.403746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.403746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.755203 (E_RNA) where: Base-Base interactions energy: -470.687 where: short stacking energy: -210.888 Base-Backbone interact. energy: 0.524 local terms energy: -211.591396 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -61.279 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: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -647.797469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.797469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.850407 (E_RNA) where: Base-Base interactions energy: -456.725 where: short stacking energy: -189.830 Base-Backbone interact. energy: -1.021 local terms energy: -190.104282 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -47.119 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: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -599.630316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.630316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.858638 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -182.267 Base-Backbone interact. energy: -0.566 local terms energy: -189.272826 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -51.527 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: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -628.328352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.328352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.786635 (E_RNA) where: Base-Base interactions energy: -439.964 where: short stacking energy: -189.315 Base-Backbone interact. energy: -0.562 local terms energy: -188.261120 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.632 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: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -544.180873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.180873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.390378 (E_RNA) where: Base-Base interactions energy: -367.873 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.563 local terms energy: -175.954084 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -515.235218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.235218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.126473 (E_RNA) where: Base-Base interactions energy: -352.191 where: short stacking energy: -150.601 Base-Backbone interact. energy: 1.908 local terms energy: -165.843349 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -35.294 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: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -402.669054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.669054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.061513 (E_RNA) where: Base-Base interactions energy: -246.411 where: short stacking energy: -106.813 Base-Backbone interact. energy: -1.957 local terms energy: -154.693786 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -389.209984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.209984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.648410 (E_RNA) where: Base-Base interactions energy: -213.024 where: short stacking energy: -106.882 Base-Backbone interact. energy: -0.209 local terms energy: -176.415445 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -327.400814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.400814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.480322 (E_RNA) where: Base-Base interactions energy: -213.489 where: short stacking energy: -103.073 Base-Backbone interact. energy: 1.933 local terms energy: -115.924508 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -13.691 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: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -333.689023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.689023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.790706 (E_RNA) where: Base-Base interactions energy: -196.042 where: short stacking energy: -88.870 Base-Backbone interact. energy: -0.274 local terms energy: -137.474709 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -664.941774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.941774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.711435 (E_RNA) where: Base-Base interactions energy: -452.519 where: short stacking energy: -218.080 Base-Backbone interact. energy: -0.100 local terms energy: -214.091843 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -646.882631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.882631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.982706 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -196.567 Base-Backbone interact. energy: 1.764 local terms energy: -208.363604 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -639.521458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.521458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.728849 (E_RNA) where: Base-Base interactions energy: -452.750 where: short stacking energy: -193.677 Base-Backbone interact. energy: -0.382 local terms energy: -186.596638 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -574.628831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.628831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.636842 (E_RNA) where: Base-Base interactions energy: -391.567 where: short stacking energy: -179.067 Base-Backbone interact. energy: -0.296 local terms energy: -192.773837 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 10.008 (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: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -529.350818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.350818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.451686 (E_RNA) where: Base-Base interactions energy: -359.564 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.737 local terms energy: -169.149860 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -42.300 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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -532.457845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.457845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.868409 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.644 local terms energy: -156.234950 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -385.491305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.491305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.524632 (E_RNA) where: Base-Base interactions energy: -233.101 where: short stacking energy: -107.481 Base-Backbone interact. energy: 0.130 local terms energy: -152.554252 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -20.202 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: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -411.345414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.345414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.690256 (E_RNA) where: Base-Base interactions energy: -269.658 where: short stacking energy: -128.597 Base-Backbone interact. energy: -0.591 local terms energy: -141.441729 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -336.897284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.897284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.599934 (E_RNA) where: Base-Base interactions energy: -219.384 where: short stacking energy: -119.081 Base-Backbone interact. energy: -0.265 local terms energy: -117.950946 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -342.465529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.465529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.643822 (E_RNA) where: Base-Base interactions energy: -203.712 where: short stacking energy: -95.631 Base-Backbone interact. energy: -0.940 local terms energy: -137.991433 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -18.641 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: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -654.295063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.295063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.342340 (E_RNA) where: Base-Base interactions energy: -460.163 where: short stacking energy: -200.922 Base-Backbone interact. energy: 1.895 local terms energy: -196.074336 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -665.416045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.416045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.080816 (E_RNA) where: Base-Base interactions energy: -461.378 where: short stacking energy: -195.543 Base-Backbone interact. energy: -0.616 local terms energy: -204.086668 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -48.101 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: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -649.231566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.231566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.270820 (E_RNA) where: Base-Base interactions energy: -453.212 where: short stacking energy: -203.927 Base-Backbone interact. energy: -0.243 local terms energy: -195.815848 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -56.989 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: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -590.655736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.655736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.156352 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -176.984 Base-Backbone interact. energy: 2.355 local terms energy: -193.468513 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 9.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -520.226933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.226933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.084896 (E_RNA) where: Base-Base interactions energy: -361.835 where: short stacking energy: -165.409 Base-Backbone interact. energy: 4.185 local terms energy: -163.434727 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -40.347 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -530.903923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.903923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.852073 (E_RNA) where: Base-Base interactions energy: -357.955 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.647 local terms energy: -173.249746 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -408.582885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.582885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.853758 (E_RNA) where: Base-Base interactions energy: -243.544 where: short stacking energy: -119.915 Base-Backbone interact. energy: -1.191 local terms energy: -164.118342 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -32.144 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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -429.311196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.311196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.809148 (E_RNA) where: Base-Base interactions energy: -287.062 where: short stacking energy: -131.837 Base-Backbone interact. energy: -0.183 local terms energy: -142.564368 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -20.988 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: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -339.698646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.698646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.788707 (E_RNA) where: Base-Base interactions energy: -192.816 where: short stacking energy: -89.119 Base-Backbone interact. energy: -1.642 local terms energy: -146.330731 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -324.798312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.798312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.821102 (E_RNA) where: Base-Base interactions energy: -195.359 where: short stacking energy: -92.812 Base-Backbone interact. energy: -1.028 local terms energy: -128.434136 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -12.296 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: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -667.000782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.000782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.413137 (E_RNA) where: Base-Base interactions energy: -454.541 where: short stacking energy: -209.180 Base-Backbone interact. energy: -1.375 local terms energy: -211.497236 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -54.623 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: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -671.478169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.478169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.691540 (E_RNA) where: Base-Base interactions energy: -471.034 where: short stacking energy: -199.852 Base-Backbone interact. energy: -0.263 local terms energy: -200.395298 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -52.293 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: 400 Temperature: 1.000000 Total energy: -651.963369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.963369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.509744 (E_RNA) where: Base-Base interactions energy: -446.828 where: short stacking energy: -206.203 Base-Backbone interact. energy: 0.118 local terms energy: -205.799660 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -56.146 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: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -601.529415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.529415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.665333 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -189.230 Base-Backbone interact. energy: 0.497 local terms energy: -197.698308 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 10.136 (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: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -543.980598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.980598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.185874 (E_RNA) where: Base-Base interactions energy: -371.453 where: short stacking energy: -154.454 Base-Backbone interact. energy: -1.155 local terms energy: -171.577407 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -38.288 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: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -508.036666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.036666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.113305 (E_RNA) where: Base-Base interactions energy: -336.192 where: short stacking energy: -127.565 Base-Backbone interact. energy: -1.019 local terms energy: -170.902583 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -399.004955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.004955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.463864 (E_RNA) where: Base-Base interactions energy: -246.945 where: short stacking energy: -134.668 Base-Backbone interact. energy: 0.569 local terms energy: -153.088534 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -408.090101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.090101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.454864 (E_RNA) where: Base-Base interactions energy: -264.683 where: short stacking energy: -118.679 Base-Backbone interact. energy: 0.775 local terms energy: -144.546976 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -31.639 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: 400 Temperature: 1.300000 Total energy: -348.887686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.887686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.196355 (E_RNA) where: Base-Base interactions energy: -190.164 where: short stacking energy: -97.351 Base-Backbone interact. energy: 0.715 local terms energy: -159.747652 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -25.406 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: 400 Temperature: 1.350000 Total energy: -344.388771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.388771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.899604 (E_RNA) where: Base-Base interactions energy: -215.460 where: short stacking energy: -102.025 Base-Backbone interact. energy: -1.082 local terms energy: -128.358130 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -21.176 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: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -658.840135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.840135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.055154 (E_RNA) where: Base-Base interactions energy: -465.251 where: short stacking energy: -208.758 Base-Backbone interact. energy: -0.770 local terms energy: -193.034196 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -52.798 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: 401 Temperature: 0.950000 Total energy: -643.909609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.909609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.001428 (E_RNA) where: Base-Base interactions energy: -443.151 where: short stacking energy: -192.772 Base-Backbone interact. energy: -0.786 local terms energy: -200.065084 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -48.453 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: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -639.558494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.558494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.662256 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -193.715 Base-Backbone interact. energy: 0.038 local terms energy: -214.793406 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -593.309850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.667277 (E_RNA) where: Base-Base interactions energy: -406.941 where: short stacking energy: -184.790 Base-Backbone interact. energy: 0.848 local terms energy: -197.574268 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 10.357 (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: 401 Temperature: 1.100000 Total energy: -566.652386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.652386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113203 (E_RNA) where: Base-Base interactions energy: -391.699 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.579 local terms energy: -174.834863 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -499.004721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.004721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.300391 (E_RNA) where: Base-Base interactions energy: -332.797 where: short stacking energy: -152.176 Base-Backbone interact. energy: -0.905 local terms energy: -165.598538 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -35.068 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: 401 Temperature: 1.200000 Total energy: -438.696449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.696449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.999208 (E_RNA) where: Base-Base interactions energy: -283.260 where: short stacking energy: -134.108 Base-Backbone interact. energy: 0.170 local terms energy: -155.909306 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -32.831 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -434.001995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.001995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.039474 (E_RNA) where: Base-Base interactions energy: -281.626 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.709 local terms energy: -151.704478 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -31.215 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -354.775608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.775608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.212250 (E_RNA) where: Base-Base interactions energy: -221.226 where: short stacking energy: -106.105 Base-Backbone interact. energy: 0.108 local terms energy: -134.094425 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -18.924 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: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -318.151357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.151357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.281267 (E_RNA) where: Base-Base interactions energy: -195.602 where: short stacking energy: -90.686 Base-Backbone interact. energy: 2.255 local terms energy: -124.934971 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -643.972842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.972842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.169986 (E_RNA) where: Base-Base interactions energy: -447.944 where: short stacking energy: -202.801 Base-Backbone interact. energy: -0.302 local terms energy: -195.924152 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -650.806527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.806527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.269759 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -196.944 Base-Backbone interact. energy: 1.199 local terms energy: -212.810419 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -50.536 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: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -653.713261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.713261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.062723 (E_RNA) where: Base-Base interactions energy: -456.267 where: short stacking energy: -210.875 Base-Backbone interact. energy: 0.143 local terms energy: -197.939093 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -54.809 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -602.091827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.091827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.427857 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -180.577 Base-Backbone interact. energy: -0.546 local terms energy: -192.008124 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 10.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -547.592583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.592583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.120182 (E_RNA) where: Base-Base interactions energy: -361.326 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.479 local terms energy: -186.315237 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -516.283925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.283925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.448091 (E_RNA) where: Base-Base interactions energy: -340.623 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.947 local terms energy: -174.877875 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -446.860793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.860793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.421824 (E_RNA) where: Base-Base interactions energy: -277.516 where: short stacking energy: -129.163 Base-Backbone interact. energy: 0.092 local terms energy: -169.998404 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -35.706 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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -430.343829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.343829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.408978 (E_RNA) where: Base-Base interactions energy: -268.679 where: short stacking energy: -130.596 Base-Backbone interact. energy: -1.017 local terms energy: -160.713155 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -32.177 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: 402 Temperature: 1.300000 Total energy: -340.348062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.348062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.464531 (E_RNA) where: Base-Base interactions energy: -206.237 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.910 local terms energy: -133.318036 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -354.597415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.597415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.675188 (E_RNA) where: Base-Base interactions energy: -230.139 where: short stacking energy: -118.597 Base-Backbone interact. energy: -0.555 local terms energy: -123.981234 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -654.494010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.494010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.725215 (E_RNA) where: Base-Base interactions energy: -445.741 where: short stacking energy: -201.476 Base-Backbone interact. energy: -0.208 local terms energy: -208.776847 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -51.291 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: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -661.863379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.863379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.956656 (E_RNA) where: Base-Base interactions energy: -451.486 where: short stacking energy: -205.839 Base-Backbone interact. energy: -0.201 local terms energy: -210.269362 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -55.116 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: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -638.488257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.488257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.998682 (E_RNA) where: Base-Base interactions energy: -434.492 where: short stacking energy: -190.967 Base-Backbone interact. energy: 0.578 local terms energy: -205.084517 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -50.594 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: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -598.397545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.397545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.802513 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -186.120 Base-Backbone interact. energy: -0.130 local terms energy: -184.294910 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 8.405 (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: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -536.456155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.456155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.333970 (E_RNA) where: Base-Base interactions energy: -371.991 where: short stacking energy: -159.031 Base-Backbone interact. energy: 0.942 local terms energy: -166.285209 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -39.580 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: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -528.283846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.283846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.617733 (E_RNA) where: Base-Base interactions energy: -356.919 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.858 local terms energy: -170.841075 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -38.074 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: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -446.677409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.677409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.366279 (E_RNA) where: Base-Base interactions energy: -288.715 where: short stacking energy: -139.854 Base-Backbone interact. energy: -0.597 local terms energy: -158.054924 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -34.530 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -362.348641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.348641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.387168 (E_RNA) where: Base-Base interactions energy: -232.894 where: short stacking energy: -108.565 Base-Backbone interact. energy: 0.979 local terms energy: -130.472505 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -372.241202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.241202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.442640 (E_RNA) where: Base-Base interactions energy: -222.747 where: short stacking energy: -119.923 Base-Backbone interact. energy: -0.831 local terms energy: -148.864818 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -31.489 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: 403 Temperature: 1.350000 Total energy: -395.585822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.585822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.982376 (E_RNA) where: Base-Base interactions energy: -283.688 where: short stacking energy: -112.483 Base-Backbone interact. energy: -2.260 local terms energy: -110.034157 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -680.013094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.013094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.252867 (E_RNA) where: Base-Base interactions energy: -461.859 where: short stacking energy: -206.843 Base-Backbone interact. energy: -0.795 local terms energy: -217.598498 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -55.880 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -622.966474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.966474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.046675 (E_RNA) where: Base-Base interactions energy: -426.434 where: short stacking energy: -178.335 Base-Backbone interact. energy: -0.427 local terms energy: -196.185352 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -42.605 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: 404 Temperature: 1.000000 Total energy: -626.140157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.140157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.755531 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -198.584 Base-Backbone interact. energy: -0.412 local terms energy: -185.054670 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -51.915 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: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -595.725175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.725175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114339 (E_RNA) where: Base-Base interactions energy: -410.358 where: short stacking energy: -195.890 Base-Backbone interact. energy: -0.521 local terms energy: -195.235127 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -47.222 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: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -551.203218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.203218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.781120 (E_RNA) where: Base-Base interactions energy: -377.286 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.357 local terms energy: -174.137836 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -530.195157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.195157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.780460 (E_RNA) where: Base-Base interactions energy: -360.516 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.248 local terms energy: -170.016531 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -438.447470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.447470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.032461 (E_RNA) where: Base-Base interactions energy: -296.677 where: short stacking energy: -121.600 Base-Backbone interact. energy: 4.100 local terms energy: -146.455034 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -345.211556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.211556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.627503 (E_RNA) where: Base-Base interactions energy: -207.721 where: short stacking energy: -91.429 Base-Backbone interact. energy: 0.412 local terms energy: -138.318806 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -10.982 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: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -393.902749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.902749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.340091 (E_RNA) where: Base-Base interactions energy: -235.870 where: short stacking energy: -110.090 Base-Backbone interact. energy: -1.547 local terms energy: -156.922690 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -29.702 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: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -351.323082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.323082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.600220 (E_RNA) where: Base-Base interactions energy: -222.434 where: short stacking energy: -101.421 Base-Backbone interact. energy: -0.417 local terms energy: -128.749730 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -18.872 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: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -683.532474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.532474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.849611 (E_RNA) where: Base-Base interactions energy: -494.358 where: short stacking energy: -220.115 Base-Backbone interact. energy: 1.656 local terms energy: -191.147625 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -628.423496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.423496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.649119 (E_RNA) where: Base-Base interactions energy: -439.635 where: short stacking energy: -181.515 Base-Backbone interact. energy: -1.882 local terms energy: -187.133019 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -45.678 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: 405 Temperature: 1.000000 Total energy: -639.932033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.932033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.557059 (E_RNA) where: Base-Base interactions energy: -428.478 where: short stacking energy: -201.512 Base-Backbone interact. energy: -0.878 local terms energy: -211.201829 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -590.588881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.588881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.388045 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -179.990 Base-Backbone interact. energy: -0.615 local terms energy: -186.410239 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -538.031996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.031996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.604187 (E_RNA) where: Base-Base interactions energy: -372.027 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.970 local terms energy: -165.608038 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -529.322898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.322898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.582614 (E_RNA) where: Base-Base interactions energy: -351.571 where: short stacking energy: -149.718 Base-Backbone interact. energy: -1.007 local terms energy: -177.004609 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -449.912376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.912376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.943278 (E_RNA) where: Base-Base interactions energy: -290.196 where: short stacking energy: -127.629 Base-Backbone interact. energy: 0.122 local terms energy: -160.869870 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -378.827775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.827775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.194645 (E_RNA) where: Base-Base interactions energy: -243.029 where: short stacking energy: -112.902 Base-Backbone interact. energy: 1.478 local terms energy: -137.643662 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -15.006 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: 405 Temperature: 1.300000 Total energy: -365.087642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.087642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.087642 (E_RNA) where: Base-Base interactions energy: -230.580 where: short stacking energy: -106.178 Base-Backbone interact. energy: 0.457 local terms energy: -134.964221 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -351.301488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.301488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.328353 (E_RNA) where: Base-Base interactions energy: -222.015 where: short stacking energy: -94.313 Base-Backbone interact. energy: 2.083 local terms energy: -131.396234 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -17.814 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: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -673.597767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.597767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.942330 (E_RNA) where: Base-Base interactions energy: -464.687 where: short stacking energy: -218.315 Base-Backbone interact. energy: 3.594 local terms energy: -212.849523 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -639.493877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.493877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.646444 (E_RNA) where: Base-Base interactions energy: -446.050 where: short stacking energy: -184.558 Base-Backbone interact. energy: 0.191 local terms energy: -193.787805 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -617.234147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.234147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.614446 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -188.503 Base-Backbone interact. energy: -0.695 local terms energy: -193.089349 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -610.463479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.463479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.780608 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -184.150 Base-Backbone interact. energy: -0.070 local terms energy: -197.640898 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -545.120127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.120127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.235707 (E_RNA) where: Base-Base interactions energy: -367.929 where: short stacking energy: -158.678 Base-Backbone interact. energy: 3.964 local terms energy: -181.270161 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -42.999 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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -507.540950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.540950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.601216 (E_RNA) where: Base-Base interactions energy: -345.642 where: short stacking energy: -145.713 Base-Backbone interact. energy: 0.386 local terms energy: -162.345381 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -463.477823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.477823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.789156 (E_RNA) where: Base-Base interactions energy: -311.247 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.073 local terms energy: -152.469488 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -36.783 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: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -422.155712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.155712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.360535 (E_RNA) where: Base-Base interactions energy: -275.727 where: short stacking energy: -130.266 Base-Backbone interact. energy: -0.739 local terms energy: -145.894653 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -27.145 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: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -351.289735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.289735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.366113 (E_RNA) where: Base-Base interactions energy: -224.314 where: short stacking energy: -104.137 Base-Backbone interact. energy: 1.190 local terms energy: -128.242232 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -329.933854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.933854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.139997 (E_RNA) where: Base-Base interactions energy: -201.340 where: short stacking energy: -96.703 Base-Backbone interact. energy: -0.766 local terms energy: -128.033414 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -13.340 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: 407 Temperature: 0.900000 Total energy: -691.010578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.010578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.475853 (E_RNA) where: Base-Base interactions energy: -480.704 where: short stacking energy: -224.543 Base-Backbone interact. energy: -0.362 local terms energy: -210.410261 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -58.742 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -634.911887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.911887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.061112 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -187.904 Base-Backbone interact. energy: -1.296 local terms energy: -199.677707 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -638.425998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.425998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.525594 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -201.868 Base-Backbone interact. energy: -1.673 local terms energy: -196.843846 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -53.960 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: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -600.307225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.307225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.724542 (E_RNA) where: Base-Base interactions energy: -436.319 where: short stacking energy: -182.922 Base-Backbone interact. energy: -0.552 local terms energy: -171.853897 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 8.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -518.217211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.217211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.028211 (E_RNA) where: Base-Base interactions energy: -341.972 where: short stacking energy: -147.812 Base-Backbone interact. energy: -0.391 local terms energy: -176.665686 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -529.378928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.378928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.612454 (E_RNA) where: Base-Base interactions energy: -365.245 where: short stacking energy: -159.504 Base-Backbone interact. energy: 2.287 local terms energy: -166.654232 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -470.449015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.449015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.625648 (E_RNA) where: Base-Base interactions energy: -318.077 where: short stacking energy: -128.514 Base-Backbone interact. energy: -0.393 local terms energy: -152.155760 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -427.512511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.512511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.704194 (E_RNA) where: Base-Base interactions energy: -272.671 where: short stacking energy: -116.584 Base-Backbone interact. energy: -0.309 local terms energy: -154.724319 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -345.991794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.991794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.004761 (E_RNA) where: Base-Base interactions energy: -209.179 where: short stacking energy: -93.934 Base-Backbone interact. energy: -1.483 local terms energy: -135.343417 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -12.264 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: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -368.353363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.353363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.877939 (E_RNA) where: Base-Base interactions energy: -235.991 where: short stacking energy: -99.189 Base-Backbone interact. energy: 0.464 local terms energy: -133.350980 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -674.810193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.810193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.141353 (E_RNA) where: Base-Base interactions energy: -468.763 where: short stacking energy: -212.108 Base-Backbone interact. energy: 0.587 local terms energy: -206.964866 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -61.710 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: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -649.187396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.187396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.484831 (E_RNA) where: Base-Base interactions energy: -443.873 where: short stacking energy: -192.960 Base-Backbone interact. energy: 1.730 local terms energy: -207.341971 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -606.503491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.503491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.051282 (E_RNA) where: Base-Base interactions energy: -429.521 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.981 local terms energy: -185.548594 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -614.477197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.477197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.108066 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -194.426 Base-Backbone interact. energy: -0.299 local terms energy: -186.069449 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -567.729550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.729550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.288308 (E_RNA) where: Base-Base interactions energy: -382.964 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.500 local terms energy: -184.823964 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -522.739158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.739158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.520682 (E_RNA) where: Base-Base interactions energy: -356.571 where: short stacking energy: -152.446 Base-Backbone interact. energy: -0.918 local terms energy: -166.031475 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -438.377321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.377321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.937377 (E_RNA) where: Base-Base interactions energy: -276.224 where: short stacking energy: -122.187 Base-Backbone interact. energy: 0.038 local terms energy: -162.751481 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -448.756226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.756226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.953867 (E_RNA) where: Base-Base interactions energy: -298.311 where: short stacking energy: -128.658 Base-Backbone interact. energy: -0.036 local terms energy: -150.606701 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -361.390708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.390708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.576635 (E_RNA) where: Base-Base interactions energy: -226.052 where: short stacking energy: -106.053 Base-Backbone interact. energy: -0.519 local terms energy: -135.005425 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -14.635 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: 408 Temperature: 1.350000 Total energy: -358.404367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.404367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.661719 (E_RNA) where: Base-Base interactions energy: -207.023 where: short stacking energy: -100.384 Base-Backbone interact. energy: -0.929 local terms energy: -150.709644 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -686.484242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.484242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.510947 (E_RNA) where: Base-Base interactions energy: -474.945 where: short stacking energy: -213.268 Base-Backbone interact. energy: 0.021 local terms energy: -211.587486 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -60.280 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: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -629.096765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.096765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.163198 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -184.327 Base-Backbone interact. energy: 0.831 local terms energy: -198.849095 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -614.741788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.741788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.050124 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -178.377 Base-Backbone interact. energy: 0.116 local terms energy: -194.394398 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -48.142 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -606.373603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.373603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.446260 (E_RNA) where: Base-Base interactions energy: -412.105 where: short stacking energy: -176.233 Base-Backbone interact. energy: 0.704 local terms energy: -195.045597 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -43.444 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: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -592.376303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.376303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.728842 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -179.149 Base-Backbone interact. energy: -0.966 local terms energy: -187.668797 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -546.398844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.398844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.548764 (E_RNA) where: Base-Base interactions energy: -367.101 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.126 local terms energy: -179.321567 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -46.872 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: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -413.285652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.285652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.342534 (E_RNA) where: Base-Base interactions energy: -274.003 where: short stacking energy: -127.124 Base-Backbone interact. energy: 1.265 local terms energy: -140.604499 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -361.825197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.825197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.111909 (E_RNA) where: Base-Base interactions energy: -213.258 where: short stacking energy: -119.289 Base-Backbone interact. energy: 1.781 local terms energy: -150.635192 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -349.129841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.129841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.188962 (E_RNA) where: Base-Base interactions energy: -212.095 where: short stacking energy: -105.184 Base-Backbone interact. energy: -1.015 local terms energy: -136.079592 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -22.742 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: 409 Temperature: 1.350000 Total energy: -318.186929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.186929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.193924 (E_RNA) where: Base-Base interactions energy: -187.833 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.957 local terms energy: -129.403223 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -9.527 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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -680.241442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.241442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.678191 (E_RNA) where: Base-Base interactions energy: -469.337 where: short stacking energy: -208.503 Base-Backbone interact. energy: -0.507 local terms energy: -210.833940 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -640.421115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.421115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.612371 (E_RNA) where: Base-Base interactions energy: -445.218 where: short stacking energy: -188.794 Base-Backbone interact. energy: -0.108 local terms energy: -195.286459 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -51.308 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: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -632.404147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.404147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.493301 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -195.420 Base-Backbone interact. energy: -1.002 local terms energy: -196.828590 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -53.133 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: 410 Temperature: 1.050000 Total energy: -601.576950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.576950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.069391 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -180.627 Base-Backbone interact. energy: -1.043 local terms energy: -181.635356 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 9.492 (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: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -608.210073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.210073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.589005 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -190.841 Base-Backbone interact. energy: -0.239 local terms energy: -195.534267 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -57.298 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: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -540.879648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.879648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.236701 (E_RNA) where: Base-Base interactions energy: -378.085 where: short stacking energy: -161.313 Base-Backbone interact. energy: -1.433 local terms energy: -161.718810 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -34.296 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: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -418.941505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.941505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.027953 (E_RNA) where: Base-Base interactions energy: -273.018 where: short stacking energy: -122.509 Base-Backbone interact. energy: -0.591 local terms energy: -145.418417 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -386.051636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.051636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.616345 (E_RNA) where: Base-Base interactions energy: -230.845 where: short stacking energy: -114.289 Base-Backbone interact. energy: -1.056 local terms energy: -154.715316 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -365.687241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.687241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.055601 (E_RNA) where: Base-Base interactions energy: -214.353 where: short stacking energy: -110.658 Base-Backbone interact. energy: -0.755 local terms energy: -150.947340 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -350.968844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.968844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.234130 (E_RNA) where: Base-Base interactions energy: -212.631 where: short stacking energy: -98.809 Base-Backbone interact. energy: -0.375 local terms energy: -139.228388 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -674.428813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.428813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.362397 (E_RNA) where: Base-Base interactions energy: -462.774 where: short stacking energy: -207.650 Base-Backbone interact. energy: -0.277 local terms energy: -212.311286 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -54.989 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: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -641.649947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.649947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.689332 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -192.348 Base-Backbone interact. energy: -2.246 local terms energy: -204.436304 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -48.432 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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -625.258694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.258694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.687874 (E_RNA) where: Base-Base interactions energy: -429.899 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.295 local terms energy: -195.493909 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -52.285 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: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -642.585184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.585184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.634082 (E_RNA) where: Base-Base interactions energy: -451.123 where: short stacking energy: -202.518 Base-Backbone interact. energy: -0.380 local terms energy: -191.131196 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -53.592 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -585.530257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.530257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668433 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -175.162 Base-Backbone interact. energy: -1.036 local terms energy: -170.916018 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 9.138 (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: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -552.918490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.918490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.287709 (E_RNA) where: Base-Base interactions energy: -376.411 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.660 local terms energy: -176.217273 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -44.385 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: 411 Temperature: 1.200000 Total energy: -402.366246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.366246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.483773 (E_RNA) where: Base-Base interactions energy: -241.012 where: short stacking energy: -128.611 Base-Backbone interact. energy: -0.515 local terms energy: -160.956347 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -30.220 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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -392.456438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.456438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.907916 (E_RNA) where: Base-Base interactions energy: -247.090 where: short stacking energy: -123.087 Base-Backbone interact. energy: 0.861 local terms energy: -146.679199 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -400.130095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.130095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.257009 (E_RNA) where: Base-Base interactions energy: -255.371 where: short stacking energy: -124.138 Base-Backbone interact. energy: -0.867 local terms energy: -144.018663 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -347.029607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.029607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.450667 (E_RNA) where: Base-Base interactions energy: -210.410 where: short stacking energy: -95.057 Base-Backbone interact. energy: -0.989 local terms energy: -136.051112 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -678.613536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.613536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.955663 (E_RNA) where: Base-Base interactions energy: -463.446 where: short stacking energy: -207.223 Base-Backbone interact. energy: -0.466 local terms energy: -215.043126 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -54.124 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: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -647.891113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.891113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.425862 (E_RNA) where: Base-Base interactions energy: -445.078 where: short stacking energy: -200.940 Base-Backbone interact. energy: -1.400 local terms energy: -201.947713 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -56.269 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: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -646.329299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.329299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.509852 (E_RNA) where: Base-Base interactions energy: -444.704 where: short stacking energy: -194.835 Base-Backbone interact. energy: -1.167 local terms energy: -200.638928 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -56.155 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -635.442861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.442861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.524620 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -193.067 Base-Backbone interact. energy: -0.537 local terms energy: -206.681899 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -584.673492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.673492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.847460 (E_RNA) where: Base-Base interactions energy: -410.054 where: short stacking energy: -167.308 Base-Backbone interact. energy: 1.153 local terms energy: -183.946200 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 8.174 (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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -551.023859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.023859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.128293 (E_RNA) where: Base-Base interactions energy: -361.271 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.910 local terms energy: -188.946807 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -41.808 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -427.103760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.103760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.776081 (E_RNA) where: Base-Base interactions energy: -276.692 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.600 local terms energy: -150.484368 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -395.308138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.308138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.602628 (E_RNA) where: Base-Base interactions energy: -251.905 where: short stacking energy: -116.019 Base-Backbone interact. energy: 2.618 local terms energy: -146.315125 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -393.219276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.219276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.481209 (E_RNA) where: Base-Base interactions energy: -242.157 where: short stacking energy: -118.974 Base-Backbone interact. energy: -0.782 local terms energy: -150.541784 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -28.875 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: 412 Temperature: 1.350000 Total energy: -331.490342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.490342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.586189 (E_RNA) where: Base-Base interactions energy: -210.108 where: short stacking energy: -92.335 Base-Backbone interact. energy: 0.798 local terms energy: -122.276644 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -16.109 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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -685.432353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.432353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.143645 (E_RNA) where: Base-Base interactions energy: -462.990 where: short stacking energy: -201.748 Base-Backbone interact. energy: -0.590 local terms energy: -222.562754 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -646.946724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.946724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.024837 (E_RNA) where: Base-Base interactions energy: -454.491 where: short stacking energy: -194.530 Base-Backbone interact. energy: 1.585 local terms energy: -194.118561 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -46.178 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: 413 Temperature: 1.000000 Total energy: -637.061038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.061038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.575483 (E_RNA) where: Base-Base interactions energy: -437.083 where: short stacking energy: -198.937 Base-Backbone interact. energy: -1.523 local terms energy: -198.969791 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -621.951874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.951874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.174877 (E_RNA) where: Base-Base interactions energy: -438.523 where: short stacking energy: -192.721 Base-Backbone interact. energy: -1.282 local terms energy: -182.369818 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -595.884537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.924946 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -181.506 Base-Backbone interact. energy: -0.236 local terms energy: -186.018519 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 10.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -533.908030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.908030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.947439 (E_RNA) where: Base-Base interactions energy: -362.653 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.051 local terms energy: -171.243285 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -38.056 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: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -444.262614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.262614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.903110 (E_RNA) where: Base-Base interactions energy: -303.735 where: short stacking energy: -140.470 Base-Backbone interact. energy: 0.406 local terms energy: -141.574129 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -380.588500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.588500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.802261 (E_RNA) where: Base-Base interactions energy: -226.261 where: short stacking energy: -106.089 Base-Backbone interact. energy: 0.254 local terms energy: -154.794916 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -372.751040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.751040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.829937 (E_RNA) where: Base-Base interactions energy: -248.708 where: short stacking energy: -111.987 Base-Backbone interact. energy: -0.614 local terms energy: -123.507858 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -324.401338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.401338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.630255 (E_RNA) where: Base-Base interactions energy: -187.980 where: short stacking energy: -79.639 Base-Backbone interact. energy: -1.701 local terms energy: -134.949263 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -3.757 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -680.047873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.047873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.577239 (E_RNA) where: Base-Base interactions energy: -459.476 where: short stacking energy: -215.126 Base-Backbone interact. energy: -0.588 local terms energy: -220.513986 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -59.513 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -656.124711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.124711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.399270 (E_RNA) where: Base-Base interactions energy: -466.109 where: short stacking energy: -188.198 Base-Backbone interact. energy: -0.939 local terms energy: -189.351509 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -50.982 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: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -626.023942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.023942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.454662 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -196.782 Base-Backbone interact. energy: 0.538 local terms energy: -189.719652 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -47.578 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: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -623.864839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.864839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.076851 (E_RNA) where: Base-Base interactions energy: -436.035 where: short stacking energy: -187.237 Base-Backbone interact. energy: -0.707 local terms energy: -187.335472 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -48.753 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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -596.910346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.910346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.929730 (E_RNA) where: Base-Base interactions energy: -418.200 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.454 local terms energy: -187.274943 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 9.019 (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: 414 Temperature: 1.150000 Total energy: -565.691437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.691437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.832700 (E_RNA) where: Base-Base interactions energy: -386.932 where: short stacking energy: -167.210 Base-Backbone interact. energy: -1.143 local terms energy: -177.758331 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -41.697 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: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -433.758929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.758929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.920957 (E_RNA) where: Base-Base interactions energy: -262.796 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.827 local terms energy: -170.297804 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -341.150295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.150295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.572286 (E_RNA) where: Base-Base interactions energy: -205.086 where: short stacking energy: -90.791 Base-Backbone interact. energy: -0.758 local terms energy: -135.728538 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -346.254375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.254375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.357874 (E_RNA) where: Base-Base interactions energy: -209.700 where: short stacking energy: -95.705 Base-Backbone interact. energy: -0.788 local terms energy: -135.869407 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -350.068975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.068975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.233637 (E_RNA) where: Base-Base interactions energy: -236.254 where: short stacking energy: -92.005 Base-Backbone interact. energy: 4.259 local terms energy: -118.238745 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -12.586 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: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -689.326891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.326891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.265324 (E_RNA) where: Base-Base interactions energy: -484.850 where: short stacking energy: -222.100 Base-Backbone interact. energy: -0.353 local terms energy: -205.061793 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -61.929 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -654.077932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.077932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.365601 (E_RNA) where: Base-Base interactions energy: -455.186 where: short stacking energy: -191.345 Base-Backbone interact. energy: -1.425 local terms energy: -197.755032 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -636.513069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.513069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.596185 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -191.584 Base-Backbone interact. energy: -0.507 local terms energy: -205.016273 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -647.644341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.644341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.776664 (E_RNA) where: Base-Base interactions energy: -437.664 where: short stacking energy: -199.461 Base-Backbone interact. energy: -0.690 local terms energy: -209.422786 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -579.050138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.050138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.576122 (E_RNA) where: Base-Base interactions energy: -401.499 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.735 local terms energy: -186.342134 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -573.555483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.555483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.903272 (E_RNA) where: Base-Base interactions energy: -401.882 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.990 local terms energy: -171.030536 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -441.925354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.925354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.022243 (E_RNA) where: Base-Base interactions energy: -286.009 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.160 local terms energy: -155.852807 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -31.799 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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -420.294792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.294792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.425843 (E_RNA) where: Base-Base interactions energy: -257.361 where: short stacking energy: -126.722 Base-Backbone interact. energy: -0.415 local terms energy: -162.650301 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -32.467 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: 415 Temperature: 1.300000 Total energy: -330.902708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.902708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.078025 (E_RNA) where: Base-Base interactions energy: -191.332 where: short stacking energy: -86.117 Base-Backbone interact. energy: -0.155 local terms energy: -139.591086 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -18.755 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: 415 Temperature: 1.350000 Total energy: -363.515014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.515014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.101914 (E_RNA) where: Base-Base interactions energy: -225.794 where: short stacking energy: -113.430 Base-Backbone interact. energy: -0.265 local terms energy: -138.043252 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -684.394450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.394450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.672147 (E_RNA) where: Base-Base interactions energy: -472.485 where: short stacking energy: -209.965 Base-Backbone interact. energy: -0.476 local terms energy: -211.711080 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -646.611734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.611734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.136742 (E_RNA) where: Base-Base interactions energy: -460.953 where: short stacking energy: -187.557 Base-Backbone interact. energy: -0.328 local terms energy: -185.855781 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -49.535 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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -630.893826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.893826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.457965 (E_RNA) where: Base-Base interactions energy: -444.088 where: short stacking energy: -187.497 Base-Backbone interact. energy: -0.105 local terms energy: -187.265083 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -43.272 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: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -644.019215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.019215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.238130 (E_RNA) where: Base-Base interactions energy: -437.755 where: short stacking energy: -199.402 Base-Backbone interact. energy: -0.611 local terms energy: -205.872751 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -55.797 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: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -574.526039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.526039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.454650 (E_RNA) where: Base-Base interactions energy: -403.010 where: short stacking energy: -167.043 Base-Backbone interact. energy: 0.254 local terms energy: -172.698893 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -41.368 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: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -576.683805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.189340 (E_RNA) where: Base-Base interactions energy: -401.170 where: short stacking energy: -165.427 Base-Backbone interact. energy: 1.417 local terms energy: -186.435964 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -46.114 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: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -446.076905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.076905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.286027 (E_RNA) where: Base-Base interactions energy: -277.908 where: short stacking energy: -133.349 Base-Backbone interact. energy: -0.238 local terms energy: -168.140347 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -398.454164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.454164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.626342 (E_RNA) where: Base-Base interactions energy: -233.168 where: short stacking energy: -115.050 Base-Backbone interact. energy: -0.632 local terms energy: -164.826325 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -30.425 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: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -397.528603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.528603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.886354 (E_RNA) where: Base-Base interactions energy: -255.807 where: short stacking energy: -107.404 Base-Backbone interact. energy: 1.784 local terms energy: -143.863577 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -11.713 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: 416 Temperature: 1.350000 Total energy: -324.087396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.087396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.157484 (E_RNA) where: Base-Base interactions energy: -196.495 where: short stacking energy: -101.354 Base-Backbone interact. energy: -1.016 local terms energy: -126.646215 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -689.301844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.301844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.588638 (E_RNA) where: Base-Base interactions energy: -476.136 where: short stacking energy: -215.451 Base-Backbone interact. energy: 0.082 local terms energy: -213.534753 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -57.232 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: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -663.269953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.269953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.590073 (E_RNA) where: Base-Base interactions energy: -448.107 where: short stacking energy: -211.033 Base-Backbone interact. energy: -0.419 local terms energy: -215.063735 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -55.687 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -644.959428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.959428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.081098 (E_RNA) where: Base-Base interactions energy: -444.719 where: short stacking energy: -187.159 Base-Backbone interact. energy: -0.771 local terms energy: -199.590938 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -617.916465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.916465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.201958 (E_RNA) where: Base-Base interactions energy: -435.552 where: short stacking energy: -180.628 Base-Backbone interact. energy: -0.641 local terms energy: -182.008694 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -48.495 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: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -626.135094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.135094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.556199 (E_RNA) where: Base-Base interactions energy: -436.106 where: short stacking energy: -194.051 Base-Backbone interact. energy: -0.110 local terms energy: -190.340623 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -55.934 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -548.245964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.245964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.641384 (E_RNA) where: Base-Base interactions energy: -394.685 where: short stacking energy: -159.795 Base-Backbone interact. energy: -1.515 local terms energy: -161.441505 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -462.086655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.086655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.374820 (E_RNA) where: Base-Base interactions energy: -302.653 where: short stacking energy: -133.849 Base-Backbone interact. energy: -1.567 local terms energy: -158.155239 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -35.270 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: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -402.113854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.113854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.254970 (E_RNA) where: Base-Base interactions energy: -264.817 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.934 local terms energy: -136.503725 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -23.233 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: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -364.578668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.578668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.828075 (E_RNA) where: Base-Base interactions energy: -209.832 where: short stacking energy: -93.490 Base-Backbone interact. energy: -0.580 local terms energy: -154.416623 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -21.135 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: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -334.603850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.603850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.700338 (E_RNA) where: Base-Base interactions energy: -198.990 where: short stacking energy: -100.436 Base-Backbone interact. energy: -0.814 local terms energy: -134.896525 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -22.106 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: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -680.035319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.035319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.197583 (E_RNA) where: Base-Base interactions energy: -470.195 where: short stacking energy: -213.245 Base-Backbone interact. energy: 2.087 local terms energy: -212.089214 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -56.988 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: 418 Temperature: 0.950000 Total energy: -656.451607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.451607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.909632 (E_RNA) where: Base-Base interactions energy: -446.970 where: short stacking energy: -201.152 Base-Backbone interact. energy: 1.575 local terms energy: -211.514987 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -54.370 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: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -638.975557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.975557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.036759 (E_RNA) where: Base-Base interactions energy: -445.062 where: short stacking energy: -192.579 Base-Backbone interact. energy: -0.300 local terms energy: -193.674428 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -585.373183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.373183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.775638 (E_RNA) where: Base-Base interactions energy: -403.921 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.566 local terms energy: -181.288420 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -617.834277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.834277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.891345 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -179.560 Base-Backbone interact. energy: -0.153 local terms energy: -200.434317 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -50.521 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: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -559.727775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.727775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892483 (E_RNA) where: Base-Base interactions energy: -387.723 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.886 local terms energy: -180.284202 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 9.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -412.021455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.021455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.723072 (E_RNA) where: Base-Base interactions energy: -276.472 where: short stacking energy: -113.623 Base-Backbone interact. energy: -1.787 local terms energy: -134.463482 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -418.563866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.563866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.055898 (E_RNA) where: Base-Base interactions energy: -262.287 where: short stacking energy: -114.808 Base-Backbone interact. energy: -0.908 local terms energy: -155.860505 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -351.674630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.674630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.754033 (E_RNA) where: Base-Base interactions energy: -212.448 where: short stacking energy: -108.788 Base-Backbone interact. energy: -0.449 local terms energy: -138.857297 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -21.899 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: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -355.023290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.023290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.149913 (E_RNA) where: Base-Base interactions energy: -234.373 where: short stacking energy: -119.765 Base-Backbone interact. energy: 1.152 local terms energy: -121.929517 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -676.565366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.565366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.759866 (E_RNA) where: Base-Base interactions energy: -464.032 where: short stacking energy: -215.694 Base-Backbone interact. energy: 1.759 local terms energy: -214.486908 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -60.659 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -662.372978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.372978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.473025 (E_RNA) where: Base-Base interactions energy: -454.636 where: short stacking energy: -207.931 Base-Backbone interact. energy: 0.074 local terms energy: -207.910620 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -637.196412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.196412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.244011 (E_RNA) where: Base-Base interactions energy: -441.841 where: short stacking energy: -183.954 Base-Backbone interact. energy: -0.676 local terms energy: -194.727530 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -48.096 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -624.780176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.780176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.331192 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -182.026 Base-Backbone interact. energy: -0.247 local terms energy: -198.732955 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -554.331213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.331213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.008397 (E_RNA) where: Base-Base interactions energy: -379.214 where: short stacking energy: -153.270 Base-Backbone interact. energy: -0.004 local terms energy: -175.790391 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -572.956088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.956088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.205356 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -185.367 Base-Backbone interact. energy: 0.656 local terms energy: -164.432179 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 9.249 (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: 419 Temperature: 1.200000 Total energy: -423.188178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.188178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.298008 (E_RNA) where: Base-Base interactions energy: -270.715 where: short stacking energy: -131.293 Base-Backbone interact. energy: -1.641 local terms energy: -150.941433 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -399.731954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.731954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.505159 (E_RNA) where: Base-Base interactions energy: -246.563 where: short stacking energy: -121.554 Base-Backbone interact. energy: 0.708 local terms energy: -154.649946 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -413.849524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.849524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.929393 (E_RNA) where: Base-Base interactions energy: -284.462 where: short stacking energy: -105.298 Base-Backbone interact. energy: -0.169 local terms energy: -129.298219 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -11.090 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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -369.629288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.629288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.011113 (E_RNA) where: Base-Base interactions energy: -245.819 where: short stacking energy: -118.770 Base-Backbone interact. energy: 5.771 local terms energy: -129.962656 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -23.312 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: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -677.454820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.454820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.682676 (E_RNA) where: Base-Base interactions energy: -465.446 where: short stacking energy: -203.892 Base-Backbone interact. energy: -1.260 local terms energy: -210.976766 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -56.277 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -666.996185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.996185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.319266 (E_RNA) where: Base-Base interactions energy: -461.697 where: short stacking energy: -213.956 Base-Backbone interact. energy: 0.832 local terms energy: -206.454276 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -58.847 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -656.359685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.359685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.885750 (E_RNA) where: Base-Base interactions energy: -453.055 where: short stacking energy: -204.895 Base-Backbone interact. energy: 0.200 local terms energy: -204.030880 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -60.256 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: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -635.718982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.718982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.257702 (E_RNA) where: Base-Base interactions energy: -441.837 where: short stacking energy: -191.627 Base-Backbone interact. energy: 6.296 local terms energy: -200.716237 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -590.279067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.279067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.913577 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -174.497 Base-Backbone interact. energy: 1.924 local terms energy: -197.335599 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 10.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -549.293719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.293719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.624862 (E_RNA) where: Base-Base interactions energy: -389.871 where: short stacking energy: -147.455 Base-Backbone interact. energy: 2.650 local terms energy: -162.404541 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -33.572 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: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -443.277484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.277484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.425853 (E_RNA) where: Base-Base interactions energy: -300.579 where: short stacking energy: -133.048 Base-Backbone interact. energy: 0.227 local terms energy: -143.073116 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -428.306650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.306650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.440439 (E_RNA) where: Base-Base interactions energy: -280.369 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.576 local terms energy: -147.494807 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -424.942699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.942699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.618495 (E_RNA) where: Base-Base interactions energy: -274.983 where: short stacking energy: -120.625 Base-Backbone interact. energy: -0.819 local terms energy: -149.815871 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -351.389232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.389232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.443297 (E_RNA) where: Base-Base interactions energy: -210.957 where: short stacking energy: -105.261 Base-Backbone interact. energy: 1.689 local terms energy: -142.174672 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -670.255969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.255969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.743789 (E_RNA) where: Base-Base interactions energy: -455.065 where: short stacking energy: -205.134 Base-Backbone interact. energy: -0.999 local terms energy: -214.679645 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -55.465 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: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -652.376454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.376454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.077778 (E_RNA) where: Base-Base interactions energy: -449.571 where: short stacking energy: -208.284 Base-Backbone interact. energy: -0.622 local terms energy: -202.884852 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -667.503341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.503341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.192161 (E_RNA) where: Base-Base interactions energy: -441.976 where: short stacking energy: -205.987 Base-Backbone interact. energy: -0.174 local terms energy: -226.041460 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -61.277 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: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -624.976697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.976697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.180071 (E_RNA) where: Base-Base interactions energy: -447.311 where: short stacking energy: -187.361 Base-Backbone interact. energy: 1.009 local terms energy: -178.877757 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -563.177932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.177932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.201251 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -176.422 Base-Backbone interact. energy: 1.517 local terms energy: -174.108650 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 10.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -562.263229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.263229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.349710 (E_RNA) where: Base-Base interactions energy: -381.569 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.724 local terms energy: -180.056414 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -460.403200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.403200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.552322 (E_RNA) where: Base-Base interactions energy: -289.604 where: short stacking energy: -126.720 Base-Backbone interact. energy: 0.149 local terms energy: -171.098060 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -30.446 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -416.755351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.755351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.923185 (E_RNA) where: Base-Base interactions energy: -262.503 where: short stacking energy: -103.754 Base-Backbone interact. energy: -0.607 local terms energy: -153.813379 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -26.460 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: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -385.333901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.333901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.646607 (E_RNA) where: Base-Base interactions energy: -273.065 where: short stacking energy: -123.927 Base-Backbone interact. energy: -0.382 local terms energy: -112.200332 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -359.522228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.522228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.784416 (E_RNA) where: Base-Base interactions energy: -222.878 where: short stacking energy: -89.244 Base-Backbone interact. energy: 0.582 local terms energy: -137.488085 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -11.877 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: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -677.676556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.676556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.312807 (E_RNA) where: Base-Base interactions energy: -460.589 where: short stacking energy: -219.536 Base-Backbone interact. energy: -1.811 local terms energy: -215.913383 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -57.237 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -657.636102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.636102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.654401 (E_RNA) where: Base-Base interactions energy: -455.393 where: short stacking energy: -207.745 Base-Backbone interact. energy: 1.132 local terms energy: -203.393590 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -644.917557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.917557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.752187 (E_RNA) where: Base-Base interactions energy: -452.239 where: short stacking energy: -198.407 Base-Backbone interact. energy: 1.020 local terms energy: -194.532811 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -46.301 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: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -650.371408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.371408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.968622 (E_RNA) where: Base-Base interactions energy: -447.080 where: short stacking energy: -196.005 Base-Backbone interact. energy: -0.702 local terms energy: -203.186203 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -56.621 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -582.800818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.800818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.874312 (E_RNA) where: Base-Base interactions energy: -400.691 where: short stacking energy: -175.342 Base-Backbone interact. energy: -1.090 local terms energy: -181.093963 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -544.144949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.144949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273047 (E_RNA) where: Base-Base interactions energy: -371.133 where: short stacking energy: -159.505 Base-Backbone interact. energy: -1.937 local terms energy: -180.203584 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -40.460 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: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -486.683435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.683435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.881216 (E_RNA) where: Base-Base interactions energy: -305.573 where: short stacking energy: -149.020 Base-Backbone interact. energy: -1.342 local terms energy: -179.965535 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -404.302331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.302331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.972975 (E_RNA) where: Base-Base interactions energy: -267.697 where: short stacking energy: -123.904 Base-Backbone interact. energy: -0.336 local terms energy: -136.940113 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -23.838 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: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -349.222513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.222513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.396481 (E_RNA) where: Base-Base interactions energy: -220.632 where: short stacking energy: -102.759 Base-Backbone interact. energy: -0.661 local terms energy: -128.104020 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -11.478 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -349.203556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.203556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.249938 (E_RNA) where: Base-Base interactions energy: -214.189 where: short stacking energy: -108.744 Base-Backbone interact. energy: -0.434 local terms energy: -134.626714 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -10.223 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: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -664.568436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.568436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.746792 (E_RNA) where: Base-Base interactions energy: -452.909 where: short stacking energy: -200.166 Base-Backbone interact. energy: 1.534 local terms energy: -213.371832 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -662.626225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.626225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.843761 (E_RNA) where: Base-Base interactions energy: -454.078 where: short stacking energy: -200.333 Base-Backbone interact. energy: 0.695 local terms energy: -209.460200 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -52.911 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -633.268313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.268313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.553021 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -182.434 Base-Backbone interact. energy: 0.420 local terms energy: -197.477906 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -644.116774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.116774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.887582 (E_RNA) where: Base-Base interactions energy: -451.554 where: short stacking energy: -205.843 Base-Backbone interact. energy: -0.641 local terms energy: -192.692420 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -55.934 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: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -567.774071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.774071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932385 (E_RNA) where: Base-Base interactions energy: -391.088 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.601 local terms energy: -176.243717 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -39.813 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -556.144327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.144327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.094766 (E_RNA) where: Base-Base interactions energy: -371.995 where: short stacking energy: -172.364 Base-Backbone interact. energy: -1.436 local terms energy: -192.664059 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 9.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -474.189453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.189453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.676492 (E_RNA) where: Base-Base interactions energy: -297.941 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.491 local terms energy: -176.243985 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -384.696477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.696477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.840623 (E_RNA) where: Base-Base interactions energy: -224.282 where: short stacking energy: -104.667 Base-Backbone interact. energy: -0.103 local terms energy: -160.455328 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -337.636439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.636439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.174098 (E_RNA) where: Base-Base interactions energy: -212.462 where: short stacking energy: -106.704 Base-Backbone interact. energy: 1.350 local terms energy: -127.061580 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -16.625 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: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -329.716329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.716329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.901091 (E_RNA) where: Base-Base interactions energy: -199.874 where: short stacking energy: -106.022 Base-Backbone interact. energy: 2.705 local terms energy: -132.732149 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -683.660811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.660811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.293028 (E_RNA) where: Base-Base interactions energy: -462.816 where: short stacking energy: -219.839 Base-Backbone interact. energy: -0.714 local terms energy: -220.762851 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -60.538 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: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -660.956665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.956665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.908135 (E_RNA) where: Base-Base interactions energy: -455.958 where: short stacking energy: -201.080 Base-Backbone interact. energy: 1.383 local terms energy: -207.332749 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -58.756 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -647.595487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.595487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.771860 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -195.536 Base-Backbone interact. energy: -0.177 local terms energy: -211.638934 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -57.093 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -609.239536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.239536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.722611 (E_RNA) where: Base-Base interactions energy: -430.898 where: short stacking energy: -176.707 Base-Backbone interact. energy: -1.059 local terms energy: -177.765720 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -558.013341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.013341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706641 (E_RNA) where: Base-Base interactions energy: -367.883 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.760 local terms energy: -200.063706 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -46.568 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: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -555.365006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.365006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.523211 (E_RNA) where: Base-Base interactions energy: -399.860 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.930 local terms energy: -154.732755 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -38.139 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: 424 Temperature: 1.200000 Total energy: -488.158882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.158882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.499257 (E_RNA) where: Base-Base interactions energy: -328.574 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.931 local terms energy: -158.994792 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -42.675 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: 424 Temperature: 1.250000 Total energy: -396.126680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.126680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.390380 (E_RNA) where: Base-Base interactions energy: -241.895 where: short stacking energy: -123.119 Base-Backbone interact. energy: -0.775 local terms energy: -153.720123 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -352.968933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.968933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.113409 (E_RNA) where: Base-Base interactions energy: -221.380 where: short stacking energy: -98.806 Base-Backbone interact. energy: -0.462 local terms energy: -131.271030 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -19.304 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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -364.355971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.355971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.639517 (E_RNA) where: Base-Base interactions energy: -220.491 where: short stacking energy: -97.160 Base-Backbone interact. energy: -1.139 local terms energy: -143.009425 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -16.700 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: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -676.496346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.496346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.878025 (E_RNA) where: Base-Base interactions energy: -464.718 where: short stacking energy: -211.920 Base-Backbone interact. energy: -1.216 local terms energy: -210.944131 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -57.921 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -658.398710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.398710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.737787 (E_RNA) where: Base-Base interactions energy: -462.685 where: short stacking energy: -203.926 Base-Backbone interact. energy: -1.344 local terms energy: -194.709100 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -647.940931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.940931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.528895 (E_RNA) where: Base-Base interactions energy: -433.635 where: short stacking energy: -187.968 Base-Backbone interact. energy: -0.962 local terms energy: -213.932077 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -609.749731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.749731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.928242 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -171.655 Base-Backbone interact. energy: 0.000 local terms energy: -177.127130 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -49.314 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: 425 Temperature: 1.100000 Total energy: -524.901781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.901781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.171802 (E_RNA) where: Base-Base interactions energy: -369.325 where: short stacking energy: -155.813 Base-Backbone interact. energy: 1.477 local terms energy: -166.323432 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -556.417553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.417553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.613366 (E_RNA) where: Base-Base interactions energy: -392.011 where: short stacking energy: -152.776 Base-Backbone interact. energy: -1.440 local terms energy: -163.162121 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -497.479093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.479093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.711860 (E_RNA) where: Base-Base interactions energy: -326.902 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.030 local terms energy: -170.780253 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -38.954 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: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -390.156957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.156957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.547649 (E_RNA) where: Base-Base interactions energy: -258.557 where: short stacking energy: -122.262 Base-Backbone interact. energy: -0.208 local terms energy: -131.782380 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -22.102 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: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -365.875636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.875636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.965567 (E_RNA) where: Base-Base interactions energy: -227.904 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.953 local terms energy: -138.108805 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -334.638806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.638806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.959398 (E_RNA) where: Base-Base interactions energy: -207.139 where: short stacking energy: -98.799 Base-Backbone interact. energy: -0.947 local terms energy: -126.873896 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -10.296 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: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -660.508615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.508615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.828773 (E_RNA) where: Base-Base interactions energy: -453.082 where: short stacking energy: -204.853 Base-Backbone interact. energy: -1.579 local terms energy: -206.167261 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -50.712 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -662.703529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.703529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.094910 (E_RNA) where: Base-Base interactions energy: -465.814 where: short stacking energy: -204.189 Base-Backbone interact. energy: -0.114 local terms energy: -197.167671 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -652.105599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.105599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.315212 (E_RNA) where: Base-Base interactions energy: -446.593 where: short stacking energy: -199.938 Base-Backbone interact. energy: 1.333 local terms energy: -207.054740 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -56.636 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: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -613.087794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.087794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.507027 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -168.233 Base-Backbone interact. energy: -1.670 local terms energy: -189.816108 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -560.838282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.838282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.312336 (E_RNA) where: Base-Base interactions energy: -385.747 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.507 local terms energy: -175.058473 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -38.987 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: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -543.092242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.092242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.229658 (E_RNA) where: Base-Base interactions energy: -368.392 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.141 local terms energy: -183.696599 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 9.137 (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: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -527.497564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.497564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.590186 (E_RNA) where: Base-Base interactions energy: -344.172 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.545 local terms energy: -182.873057 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -54.108 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: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -371.284362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.284362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.933887 (E_RNA) where: Base-Base interactions energy: -233.210 where: short stacking energy: -115.522 Base-Backbone interact. energy: -1.159 local terms energy: -137.564743 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -15.051 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: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -370.997002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.997002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.432061 (E_RNA) where: Base-Base interactions energy: -218.312 where: short stacking energy: -92.430 Base-Backbone interact. energy: -0.401 local terms energy: -153.718968 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -331.683864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.683864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.988404 (E_RNA) where: Base-Base interactions energy: -195.859 where: short stacking energy: -87.103 Base-Backbone interact. energy: -0.743 local terms energy: -135.387066 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -11.969 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -662.926920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.926920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.402296 (E_RNA) where: Base-Base interactions energy: -461.667 where: short stacking energy: -214.150 Base-Backbone interact. energy: -0.952 local terms energy: -200.783544 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -663.697873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.697873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.303652 (E_RNA) where: Base-Base interactions energy: -453.255 where: short stacking energy: -195.933 Base-Backbone interact. energy: 0.603 local terms energy: -211.651526 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -56.274 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -662.210096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.210096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.632282 (E_RNA) where: Base-Base interactions energy: -457.144 where: short stacking energy: -207.951 Base-Backbone interact. energy: -0.610 local terms energy: -204.878187 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -59.646 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: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -596.968124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.968124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.769314 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -172.551 Base-Backbone interact. energy: 1.351 local terms energy: -175.070876 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -41.169 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: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -596.059701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.059701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.240192 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.106 local terms energy: -182.254926 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -544.733518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.733518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.820036 (E_RNA) where: Base-Base interactions energy: -367.663 where: short stacking energy: -174.065 Base-Backbone interact. energy: 1.292 local terms energy: -178.448764 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -46.703 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: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -532.793809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.793809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.552033 (E_RNA) where: Base-Base interactions energy: -365.235 where: short stacking energy: -157.802 Base-Backbone interact. energy: -1.297 local terms energy: -176.020865 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -40.114 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -402.288197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.288197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.572139 (E_RNA) where: Base-Base interactions energy: -243.959 where: short stacking energy: -116.878 Base-Backbone interact. energy: 1.003 local terms energy: -159.615831 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -21.586 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: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -355.078665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.078665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.583766 (E_RNA) where: Base-Base interactions energy: -212.438 where: short stacking energy: -91.841 Base-Backbone interact. energy: -0.944 local terms energy: -142.201721 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -326.892524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.892524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.942539 (E_RNA) where: Base-Base interactions energy: -203.310 where: short stacking energy: -95.495 Base-Backbone interact. energy: -1.249 local terms energy: -122.382904 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -18.914 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: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -674.507882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.507882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.781140 (E_RNA) where: Base-Base interactions energy: -465.620 where: short stacking energy: -209.049 Base-Backbone interact. energy: 0.852 local terms energy: -210.013181 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -663.973420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.973420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.335462 (E_RNA) where: Base-Base interactions energy: -462.903 where: short stacking energy: -217.961 Base-Backbone interact. energy: -1.318 local terms energy: -200.114852 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -658.213179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.213179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.791244 (E_RNA) where: Base-Base interactions energy: -460.476 where: short stacking energy: -209.555 Base-Backbone interact. energy: -0.844 local terms energy: -197.471555 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -63.190 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: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -593.637734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.637734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050695 (E_RNA) where: Base-Base interactions energy: -409.210 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.421 local terms energy: -184.419379 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -38.553 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: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -591.365597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.365597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.482230 (E_RNA) where: Base-Base interactions energy: -416.437 where: short stacking energy: -168.925 Base-Backbone interact. energy: 0.813 local terms energy: -175.857489 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -40.031 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: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -528.436480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.436480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.760923 (E_RNA) where: Base-Base interactions energy: -334.999 where: short stacking energy: -153.271 Base-Backbone interact. energy: 0.268 local terms energy: -194.030317 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -48.937 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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -538.056850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.056850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.765908 (E_RNA) where: Base-Base interactions energy: -384.294 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.897 local terms energy: -162.575155 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 9.709 (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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -402.290483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.290483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.441594 (E_RNA) where: Base-Base interactions energy: -249.146 where: short stacking energy: -128.231 Base-Backbone interact. energy: -0.619 local terms energy: -152.676860 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -363.696559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.696559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.069589 (E_RNA) where: Base-Base interactions energy: -225.987 where: short stacking energy: -97.105 Base-Backbone interact. energy: -0.205 local terms energy: -137.877902 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -11.226 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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -337.005531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.005531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.456373 (E_RNA) where: Base-Base interactions energy: -206.368 where: short stacking energy: -111.949 Base-Backbone interact. energy: -0.571 local terms energy: -130.518124 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -680.769304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.769304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.311273 (E_RNA) where: Base-Base interactions energy: -466.414 where: short stacking energy: -210.841 Base-Backbone interact. energy: -0.766 local terms energy: -214.131129 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -671.663285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.663285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.695360 (E_RNA) where: Base-Base interactions energy: -458.124 where: short stacking energy: -209.555 Base-Backbone interact. energy: -1.195 local terms energy: -212.376713 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -58.369 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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -631.538923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.538923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.678239 (E_RNA) where: Base-Base interactions energy: -434.713 where: short stacking energy: -197.621 Base-Backbone interact. energy: 0.826 local terms energy: -197.791901 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -594.899133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.545081 (E_RNA) where: Base-Base interactions energy: -420.757 where: short stacking energy: -172.347 Base-Backbone interact. energy: 1.288 local terms energy: -176.075268 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -629.205684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.205684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.295357 (E_RNA) where: Base-Base interactions energy: -437.743 where: short stacking energy: -178.801 Base-Backbone interact. energy: 0.693 local terms energy: -192.245497 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -497.583608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.583608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.930779 (E_RNA) where: Base-Base interactions energy: -339.529 where: short stacking energy: -138.458 Base-Backbone interact. energy: -0.910 local terms energy: -167.491997 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -34.085 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: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -499.934498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.934498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.414159 (E_RNA) where: Base-Base interactions energy: -333.229 where: short stacking energy: -144.598 Base-Backbone interact. energy: -0.141 local terms energy: -167.044421 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -414.404944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.404944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.545798 (E_RNA) where: Base-Base interactions energy: -270.939 where: short stacking energy: -139.041 Base-Backbone interact. energy: -0.353 local terms energy: -143.254362 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -357.105453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.105453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.227539 (E_RNA) where: Base-Base interactions energy: -216.334 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.564 local terms energy: -140.328688 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -23.694 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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -330.054378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.054378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.166118 (E_RNA) where: Base-Base interactions energy: -186.409 where: short stacking energy: -84.552 Base-Backbone interact. energy: 2.453 local terms energy: -146.210576 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -681.193101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.193101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.380749 (E_RNA) where: Base-Base interactions energy: -463.944 where: short stacking energy: -211.227 Base-Backbone interact. energy: -0.530 local terms energy: -216.906541 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -61.699 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: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -672.266668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.266668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.661489 (E_RNA) where: Base-Base interactions energy: -461.056 where: short stacking energy: -204.057 Base-Backbone interact. energy: -0.884 local terms energy: -210.721304 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -629.826682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.826682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.117067 (E_RNA) where: Base-Base interactions energy: -429.339 where: short stacking energy: -193.891 Base-Backbone interact. energy: -0.826 local terms energy: -199.952128 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -561.405126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.405126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684664 (E_RNA) where: Base-Base interactions energy: -387.875 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.190 local terms energy: -173.620106 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -610.988265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.988265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.648133 (E_RNA) where: Base-Base interactions energy: -432.036 where: short stacking energy: -178.884 Base-Backbone interact. energy: -0.961 local terms energy: -178.650411 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -506.551667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.551667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.981885 (E_RNA) where: Base-Base interactions energy: -349.648 where: short stacking energy: -139.848 Base-Backbone interact. energy: -0.332 local terms energy: -167.001893 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -520.895958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.895958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.118449 (E_RNA) where: Base-Base interactions energy: -337.840 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.234 local terms energy: -183.044425 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -446.778360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.778360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.831132 (E_RNA) where: Base-Base interactions energy: -284.245 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.780 local terms energy: -161.806174 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -374.358968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.358968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.651931 (E_RNA) where: Base-Base interactions energy: -231.615 where: short stacking energy: -99.131 Base-Backbone interact. energy: 0.632 local terms energy: -143.668942 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -22.000 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: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -337.042129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.042129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.235349 (E_RNA) where: Base-Base interactions energy: -190.321 where: short stacking energy: -94.664 Base-Backbone interact. energy: -0.356 local terms energy: -146.558103 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -21.481 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: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -682.266533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.266533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.539671 (E_RNA) where: Base-Base interactions energy: -466.935 where: short stacking energy: -208.172 Base-Backbone interact. energy: -0.344 local terms energy: -215.260327 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -664.613176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.613176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.280550 (E_RNA) where: Base-Base interactions energy: -451.790 where: short stacking energy: -200.715 Base-Backbone interact. energy: -0.630 local terms energy: -212.860360 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -56.621 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -645.724013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.724013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.334540 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -194.102 Base-Backbone interact. energy: -1.011 local terms energy: -209.950354 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -625.165550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.165550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.710927 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -180.113 Base-Backbone interact. energy: -0.165 local terms energy: -189.793607 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -48.016 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: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -578.219325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.219325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.708103 (E_RNA) where: Base-Base interactions energy: -402.067 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.371 local terms energy: -177.270276 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -512.449934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.449934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.151573 (E_RNA) where: Base-Base interactions energy: -354.184 where: short stacking energy: -144.373 Base-Backbone interact. energy: -0.045 local terms energy: -169.922505 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 11.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -466.167901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.167901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.626166 (E_RNA) where: Base-Base interactions energy: -307.957 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.491 local terms energy: -158.177796 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -37.100 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: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -422.958711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.958711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.166889 (E_RNA) where: Base-Base interactions energy: -271.094 where: short stacking energy: -120.879 Base-Backbone interact. energy: -1.457 local terms energy: -150.616446 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -22.915 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: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -360.111807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.111807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.172342 (E_RNA) where: Base-Base interactions energy: -223.987 where: short stacking energy: -98.084 Base-Backbone interact. energy: -0.615 local terms energy: -135.570112 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -353.646622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.646622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.697964 (E_RNA) where: Base-Base interactions energy: -219.336 where: short stacking energy: -104.038 Base-Backbone interact. energy: -1.092 local terms energy: -133.269775 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -15.952 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: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -658.194271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.194271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.615829 (E_RNA) where: Base-Base interactions energy: -447.518 where: short stacking energy: -201.784 Base-Backbone interact. energy: -0.834 local terms energy: -210.263932 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -53.476 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: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -672.300814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.300814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.656941 (E_RNA) where: Base-Base interactions energy: -455.527 where: short stacking energy: -202.313 Base-Backbone interact. energy: 0.151 local terms energy: -217.280922 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -60.357 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -628.345134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.345134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.468529 (E_RNA) where: Base-Base interactions energy: -428.386 where: short stacking energy: -170.895 Base-Backbone interact. energy: 0.953 local terms energy: -201.035245 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -45.027 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: 432 Temperature: 1.050000 Total energy: -615.340435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.340435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.870631 (E_RNA) where: Base-Base interactions energy: -430.944 where: short stacking energy: -192.562 Base-Backbone interact. energy: 1.419 local terms energy: -186.346062 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -52.433 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: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -581.233129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.233129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.442881 (E_RNA) where: Base-Base interactions energy: -407.586 where: short stacking energy: -164.112 Base-Backbone interact. energy: 0.922 local terms energy: -174.778640 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -39.517 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -525.209368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.209368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.258309 (E_RNA) where: Base-Base interactions energy: -364.280 where: short stacking energy: -162.888 Base-Backbone interact. energy: -1.059 local terms energy: -169.919251 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -35.696 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -467.021793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.021793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.028193 (E_RNA) where: Base-Base interactions energy: -306.087 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.379 local terms energy: -160.562367 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -36.563 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: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -511.577902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.577902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.028577 (E_RNA) where: Base-Base interactions energy: -337.037 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.017 local terms energy: -174.975021 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -344.763429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.763429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.904574 (E_RNA) where: Base-Base interactions energy: -201.204 where: short stacking energy: -102.581 Base-Backbone interact. energy: -0.498 local terms energy: -143.202549 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -340.479431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.479431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.692236 (E_RNA) where: Base-Base interactions energy: -212.911 where: short stacking energy: -99.193 Base-Backbone interact. energy: -1.459 local terms energy: -126.322013 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -678.143654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.143654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.871032 (E_RNA) where: Base-Base interactions energy: -469.430 where: short stacking energy: -212.045 Base-Backbone interact. energy: -0.076 local terms energy: -209.364773 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -53.836 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -662.975005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.975005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.620803 (E_RNA) where: Base-Base interactions energy: -452.528 where: short stacking energy: -204.018 Base-Backbone interact. energy: -1.310 local terms energy: -209.782891 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -64.826 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: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -623.526462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.526462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.715612 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -184.806 Base-Backbone interact. energy: 0.173 local terms energy: -195.058484 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -620.337976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.337976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.059901 (E_RNA) where: Base-Base interactions energy: -436.696 where: short stacking energy: -196.128 Base-Backbone interact. energy: -1.163 local terms energy: -183.201587 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -582.005230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.005230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.375204 (E_RNA) where: Base-Base interactions energy: -417.112 where: short stacking energy: -156.698 Base-Backbone interact. energy: 4.778 local terms energy: -170.041393 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -526.648555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.648555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.130950 (E_RNA) where: Base-Base interactions energy: -346.396 where: short stacking energy: -157.620 Base-Backbone interact. energy: -1.361 local terms energy: -188.374018 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -42.418 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: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -436.956515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.956515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.028918 (E_RNA) where: Base-Base interactions energy: -272.375 where: short stacking energy: -116.253 Base-Backbone interact. energy: -0.213 local terms energy: -164.440691 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -28.479 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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -501.317646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.317646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.035708 (E_RNA) where: Base-Base interactions energy: -329.727 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.557 local terms energy: -171.751588 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -351.485961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.485961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.638268 (E_RNA) where: Base-Base interactions energy: -214.491 where: short stacking energy: -101.409 Base-Backbone interact. energy: 0.218 local terms energy: -137.364611 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -338.414255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.414255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.851158 (E_RNA) where: Base-Base interactions energy: -218.118 where: short stacking energy: -101.134 Base-Backbone interact. energy: -1.709 local terms energy: -119.024487 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -683.739968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.739968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.781181 (E_RNA) where: Base-Base interactions energy: -475.118 where: short stacking energy: -215.620 Base-Backbone interact. energy: 0.475 local terms energy: -210.138173 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -669.610424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.610424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.262433 (E_RNA) where: Base-Base interactions energy: -456.440 where: short stacking energy: -212.275 Base-Backbone interact. energy: -1.352 local terms energy: -212.470418 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -61.156 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -646.189842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.189842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.720165 (E_RNA) where: Base-Base interactions energy: -445.690 where: short stacking energy: -198.018 Base-Backbone interact. energy: 0.174 local terms energy: -201.203888 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -49.284 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -612.185820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.185820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.245431 (E_RNA) where: Base-Base interactions energy: -421.990 where: short stacking energy: -190.283 Base-Backbone interact. energy: -0.802 local terms energy: -189.453627 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -572.456742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.620688 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -164.482 Base-Backbone interact. energy: 5.926 local terms energy: -175.381463 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -539.940662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.940662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.253925 (E_RNA) where: Base-Base interactions energy: -380.474 where: short stacking energy: -174.738 Base-Backbone interact. energy: 1.753 local terms energy: -170.533142 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 9.313 (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: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -505.003851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.003851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.236597 (E_RNA) where: Base-Base interactions energy: -337.007 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.196 local terms energy: -168.032638 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -45.061 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -432.631881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.631881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.682859 (E_RNA) where: Base-Base interactions energy: -275.232 where: short stacking energy: -133.309 Base-Backbone interact. energy: 1.124 local terms energy: -158.575256 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -36.733 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: 434 Temperature: 1.300000 Total energy: -349.996973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.996973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.010737 (E_RNA) where: Base-Base interactions energy: -220.719 where: short stacking energy: -99.640 Base-Backbone interact. energy: -0.534 local terms energy: -128.757419 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -17.613 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: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -363.909414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.909414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.247103 (E_RNA) where: Base-Base interactions energy: -234.210 where: short stacking energy: -115.233 Base-Backbone interact. energy: 2.110 local terms energy: -132.147069 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -682.231073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.231073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.483709 (E_RNA) where: Base-Base interactions energy: -467.140 where: short stacking energy: -215.074 Base-Backbone interact. energy: -0.452 local terms energy: -214.890929 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -60.265 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -643.327707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.327707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.112649 (E_RNA) where: Base-Base interactions energy: -449.566 where: short stacking energy: -207.379 Base-Backbone interact. energy: 1.496 local terms energy: -196.042312 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -51.830 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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -662.953334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.953334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.300331 (E_RNA) where: Base-Base interactions energy: -452.052 where: short stacking energy: -207.838 Base-Backbone interact. energy: -0.522 local terms energy: -210.725983 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -616.409120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.409120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.545028 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -182.678 Base-Backbone interact. energy: 1.141 local terms energy: -193.651145 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -45.961 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: 435 Temperature: 1.100000 Total energy: -564.596648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.596648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.071475 (E_RNA) where: Base-Base interactions energy: -399.554 where: short stacking energy: -165.506 Base-Backbone interact. energy: 0.148 local terms energy: -165.665689 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -538.008991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.008991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.574521 (E_RNA) where: Base-Base interactions energy: -371.799 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.010 local terms energy: -175.765819 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -530.192072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.192072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.778445 (E_RNA) where: Base-Base interactions energy: -349.116 where: short stacking energy: -175.897 Base-Backbone interact. energy: 0.342 local terms energy: -182.004987 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -50.304 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: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -423.885524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.885524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.490974 (E_RNA) where: Base-Base interactions energy: -270.724 where: short stacking energy: -134.574 Base-Backbone interact. energy: -1.042 local terms energy: -152.724693 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -24.087 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: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -359.264474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.264474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.578433 (E_RNA) where: Base-Base interactions energy: -221.013 where: short stacking energy: -107.825 Base-Backbone interact. energy: -0.649 local terms energy: -137.916244 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -331.940944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.940944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.068806 (E_RNA) where: Base-Base interactions energy: -206.262 where: short stacking energy: -110.840 Base-Backbone interact. energy: -0.080 local terms energy: -125.726037 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -19.224 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -687.476262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.476262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.021379 (E_RNA) where: Base-Base interactions energy: -471.473 where: short stacking energy: -220.031 Base-Backbone interact. energy: 0.170 local terms energy: -216.718325 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -60.777 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -642.205406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.205406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.221987 (E_RNA) where: Base-Base interactions energy: -452.459 where: short stacking energy: -199.554 Base-Backbone interact. energy: -1.137 local terms energy: -188.625665 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.507 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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -662.630560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.630560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.954923 (E_RNA) where: Base-Base interactions energy: -451.376 where: short stacking energy: -198.107 Base-Backbone interact. energy: 0.573 local terms energy: -212.152341 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -616.234816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.234816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.523759 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -191.760 Base-Backbone interact. energy: -0.151 local terms energy: -187.688370 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -575.253649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.253649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.072303 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -165.803 Base-Backbone interact. energy: 0.790 local terms energy: -191.714128 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -559.838730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.838730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.165618 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.662 local terms energy: -162.688353 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -509.841629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.841629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.030208 (E_RNA) where: Base-Base interactions energy: -334.934 where: short stacking energy: -168.655 Base-Backbone interact. energy: 3.606 local terms energy: -178.702019 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -48.472 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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -395.451968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.451968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.548754 (E_RNA) where: Base-Base interactions energy: -243.966 where: short stacking energy: -131.791 Base-Backbone interact. energy: -1.095 local terms energy: -150.486908 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -26.705 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: 436 Temperature: 1.300000 Total energy: -355.658382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.658382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.833592 (E_RNA) where: Base-Base interactions energy: -229.210 where: short stacking energy: -110.815 Base-Backbone interact. energy: 1.811 local terms energy: -128.434536 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -323.144233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.144233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.279918 (E_RNA) where: Base-Base interactions energy: -199.276 where: short stacking energy: -87.161 Base-Backbone interact. energy: -0.384 local terms energy: -123.620545 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -4.325 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: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -676.993080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.993080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.638804 (E_RNA) where: Base-Base interactions energy: -473.298 where: short stacking energy: -216.847 Base-Backbone interact. energy: -0.917 local terms energy: -204.424543 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -53.474 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -651.518249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.518249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.801271 (E_RNA) where: Base-Base interactions energy: -457.515 where: short stacking energy: -203.485 Base-Backbone interact. energy: 2.734 local terms energy: -198.020466 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -666.200435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.200435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.582195 (E_RNA) where: Base-Base interactions energy: -464.781 where: short stacking energy: -209.243 Base-Backbone interact. energy: -0.415 local terms energy: -201.386527 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -59.584 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -608.139777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.139777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.495387 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -187.916 Base-Backbone interact. energy: -0.503 local terms energy: -186.617064 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -569.487258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121697 (E_RNA) where: Base-Base interactions energy: -418.836 where: short stacking energy: -166.244 Base-Backbone interact. energy: -1.164 local terms energy: -158.122202 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -558.692812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.692812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.024730 (E_RNA) where: Base-Base interactions energy: -393.906 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.235 local terms energy: -164.883660 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -34.032 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: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -503.859856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.859856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.971031 (E_RNA) where: Base-Base interactions energy: -331.724 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.405 local terms energy: -171.841781 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -363.473825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.473825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.533719 (E_RNA) where: Base-Base interactions energy: -229.897 where: short stacking energy: -118.092 Base-Backbone interact. energy: -0.253 local terms energy: -133.383486 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -362.702977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.702977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.259833 (E_RNA) where: Base-Base interactions energy: -214.850 where: short stacking energy: -109.755 Base-Backbone interact. energy: -0.561 local terms energy: -147.849083 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -29.587 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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -350.033282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.033282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.154342 (E_RNA) where: Base-Base interactions energy: -209.647 where: short stacking energy: -92.488 Base-Backbone interact. energy: 0.362 local terms energy: -140.869014 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -16.707 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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -669.711896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.711896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.598143 (E_RNA) where: Base-Base interactions energy: -469.713 where: short stacking energy: -216.162 Base-Backbone interact. energy: -0.165 local terms energy: -200.720383 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -55.853 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -671.093426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.093426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.202652 (E_RNA) where: Base-Base interactions energy: -449.097 where: short stacking energy: -205.176 Base-Backbone interact. energy: -1.399 local terms energy: -220.706784 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -655.708374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.708374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.297068 (E_RNA) where: Base-Base interactions energy: -463.606 where: short stacking energy: -207.236 Base-Backbone interact. energy: 0.676 local terms energy: -193.367305 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -56.356 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: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -620.740578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.740578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.453378 (E_RNA) where: Base-Base interactions energy: -433.274 where: short stacking energy: -181.003 Base-Backbone interact. energy: -0.196 local terms energy: -187.983420 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -528.615001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.615001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.767633 (E_RNA) where: Base-Base interactions energy: -355.166 where: short stacking energy: -155.929 Base-Backbone interact. energy: -1.331 local terms energy: -172.270217 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -41.554 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: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -521.505199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.505199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.633682 (E_RNA) where: Base-Base interactions energy: -355.462 where: short stacking energy: -141.363 Base-Backbone interact. energy: 1.491 local terms energy: -176.661811 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -33.574 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: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -517.215009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.215009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.606548 (E_RNA) where: Base-Base interactions energy: -355.786 where: short stacking energy: -158.103 Base-Backbone interact. energy: 1.605 local terms energy: -163.426375 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -40.998 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: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -384.954283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.954283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.039867 (E_RNA) where: Base-Base interactions energy: -233.449 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.049 local terms energy: -151.541338 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -349.507549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.507549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.545044 (E_RNA) where: Base-Base interactions energy: -215.297 where: short stacking energy: -97.999 Base-Backbone interact. energy: 2.530 local terms energy: -136.778124 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -12.812 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: 438 Temperature: 1.350000 Total energy: -367.177631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.177631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.410578 (E_RNA) where: Base-Base interactions energy: -221.425 where: short stacking energy: -108.760 Base-Backbone interact. energy: 1.242 local terms energy: -147.227738 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -23.569 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: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -677.290568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.290568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.641128 (E_RNA) where: Base-Base interactions energy: -463.159 where: short stacking energy: -201.303 Base-Backbone interact. energy: -0.890 local terms energy: -213.592562 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -53.178 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: 439 Temperature: 0.950000 Total energy: -662.679707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.679707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.877250 (E_RNA) where: Base-Base interactions energy: -454.535 where: short stacking energy: -206.056 Base-Backbone interact. energy: -0.438 local terms energy: -207.904413 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -56.758 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -660.367694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.367694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.094345 (E_RNA) where: Base-Base interactions energy: -468.288 where: short stacking energy: -208.714 Base-Backbone interact. energy: 1.303 local terms energy: -194.109424 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -636.027990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.027990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.154623 (E_RNA) where: Base-Base interactions energy: -440.942 where: short stacking energy: -176.023 Base-Backbone interact. energy: -0.159 local terms energy: -195.053605 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -537.889482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.889482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.649272 (E_RNA) where: Base-Base interactions energy: -357.901 where: short stacking energy: -155.735 Base-Backbone interact. energy: -1.083 local terms energy: -179.665822 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -516.917378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.917378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.076524 (E_RNA) where: Base-Base interactions energy: -351.469 where: short stacking energy: -151.145 Base-Backbone interact. energy: 5.814 local terms energy: -171.421779 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -539.882500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.882500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.521116 (E_RNA) where: Base-Base interactions energy: -370.143 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.167 local terms energy: -179.211200 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -395.370791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.370791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.406583 (E_RNA) where: Base-Base interactions energy: -256.470 where: short stacking energy: -115.186 Base-Backbone interact. energy: 2.306 local terms energy: -141.243325 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -20.490 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: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -353.176714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.176714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.503861 (E_RNA) where: Base-Base interactions energy: -224.359 where: short stacking energy: -95.797 Base-Backbone interact. energy: -0.530 local terms energy: -128.614582 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -6.988 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: 439 Temperature: 1.350000 Total energy: -350.119746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.119746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.428764 (E_RNA) where: Base-Base interactions energy: -215.080 where: short stacking energy: -110.854 Base-Backbone interact. energy: -1.069 local terms energy: -134.280037 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -692.169421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.169421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.655060 (E_RNA) where: Base-Base interactions energy: -468.848 where: short stacking energy: -216.856 Base-Backbone interact. energy: 0.803 local terms energy: -224.610346 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -59.091 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: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -657.737993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.737993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.922902 (E_RNA) where: Base-Base interactions energy: -451.107 where: short stacking energy: -194.310 Base-Backbone interact. energy: -1.646 local terms energy: -205.170018 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -611.313387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.313387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.665373 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -185.732 Base-Backbone interact. energy: -0.411 local terms energy: -178.295313 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -637.439202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.439202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.251908 (E_RNA) where: Base-Base interactions energy: -447.101 where: short stacking energy: -194.142 Base-Backbone interact. energy: 0.408 local terms energy: -191.558192 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -565.111061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.339490 (E_RNA) where: Base-Base interactions energy: -385.567 where: short stacking energy: -181.726 Base-Backbone interact. energy: -0.135 local terms energy: -179.637179 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -57.864 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -530.396173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.396173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.674953 (E_RNA) where: Base-Base interactions energy: -372.166 where: short stacking energy: -163.530 Base-Backbone interact. energy: 2.546 local terms energy: -161.054744 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -39.807 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -545.070728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.070728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.960131 (E_RNA) where: Base-Base interactions energy: -385.270 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.122 local terms energy: -169.567640 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 9.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -381.704198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.704198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.215946 (E_RNA) where: Base-Base interactions energy: -233.685 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.580 local terms energy: -147.950592 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -360.766950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.766950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.889077 (E_RNA) where: Base-Base interactions energy: -221.251 where: short stacking energy: -109.672 Base-Backbone interact. energy: -0.838 local terms energy: -138.799507 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -20.123 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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -360.602254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.602254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.869777 (E_RNA) where: Base-Base interactions energy: -216.586 where: short stacking energy: -92.559 Base-Backbone interact. energy: -0.497 local terms energy: -143.787061 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -26.087 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -677.390567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.390567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.903812 (E_RNA) where: Base-Base interactions energy: -463.461 where: short stacking energy: -223.175 Base-Backbone interact. energy: 0.478 local terms energy: -214.920521 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -55.592 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -647.112476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.112476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.584296 (E_RNA) where: Base-Base interactions energy: -447.734 where: short stacking energy: -197.504 Base-Backbone interact. energy: 0.927 local terms energy: -200.776975 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -611.472949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.472949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.830626 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.445 local terms energy: -189.781559 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -651.975219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.975219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.402461 (E_RNA) where: Base-Base interactions energy: -453.249 where: short stacking energy: -200.403 Base-Backbone interact. energy: 1.473 local terms energy: -200.627309 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -573.234674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.234674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.819718 (E_RNA) where: Base-Base interactions energy: -369.530 where: short stacking energy: -182.361 Base-Backbone interact. energy: -0.761 local terms energy: -203.528627 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -60.031 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -528.875289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.875289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.134736 (E_RNA) where: Base-Base interactions energy: -367.698 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.884 local terms energy: -160.552047 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -512.870058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.870058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.577015 (E_RNA) where: Base-Base interactions energy: -357.375 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.814 local terms energy: -164.387930 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 9.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -399.537880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.537880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.207955 (E_RNA) where: Base-Base interactions energy: -260.338 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.442 local terms energy: -139.427555 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -357.758608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.758608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.291158 (E_RNA) where: Base-Base interactions energy: -223.473 where: short stacking energy: -97.021 Base-Backbone interact. energy: -0.870 local terms energy: -133.947678 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -24.613 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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -343.768606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.768606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.279642 (E_RNA) where: Base-Base interactions energy: -197.680 where: short stacking energy: -85.609 Base-Backbone interact. energy: -0.468 local terms energy: -146.132130 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -28.036 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: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -689.754565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.754565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.061977 (E_RNA) where: Base-Base interactions energy: -482.838 where: short stacking energy: -223.921 Base-Backbone interact. energy: 0.441 local terms energy: -207.664018 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -58.935 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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -646.495326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.495326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.899757 (E_RNA) where: Base-Base interactions energy: -448.405 where: short stacking energy: -198.154 Base-Backbone interact. energy: -0.347 local terms energy: -198.147946 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -56.425 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: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -663.442317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.442317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.746889 (E_RNA) where: Base-Base interactions energy: -475.346 where: short stacking energy: -212.667 Base-Backbone interact. energy: 0.575 local terms energy: -188.976197 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -588.278126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.278126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531155 (E_RNA) where: Base-Base interactions energy: -409.584 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.531 local terms energy: -178.415642 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -549.366480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.366480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.987413 (E_RNA) where: Base-Base interactions energy: -373.891 where: short stacking energy: -149.141 Base-Backbone interact. energy: 2.171 local terms energy: -178.267778 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -40.377 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: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -541.406126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.406126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.474535 (E_RNA) where: Base-Base interactions energy: -354.447 where: short stacking energy: -166.169 Base-Backbone interact. energy: 0.115 local terms energy: -187.143301 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -53.613 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: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -502.018376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.018376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.453099 (E_RNA) where: Base-Base interactions energy: -369.317 where: short stacking energy: -140.660 Base-Backbone interact. energy: 1.847 local terms energy: -143.982661 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -396.530090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.530090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.566723 (E_RNA) where: Base-Base interactions energy: -241.337 where: short stacking energy: -113.152 Base-Backbone interact. energy: -0.518 local terms energy: -154.711294 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -27.135 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -379.299870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.299870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.376951 (E_RNA) where: Base-Base interactions energy: -227.769 where: short stacking energy: -117.570 Base-Backbone interact. energy: -0.119 local terms energy: -151.489515 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -21.628 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -378.271827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.271827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.590138 (E_RNA) where: Base-Base interactions energy: -245.507 where: short stacking energy: -114.329 Base-Backbone interact. energy: -1.387 local terms energy: -131.695711 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -684.256999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.256999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.461127 (E_RNA) where: Base-Base interactions energy: -467.146 where: short stacking energy: -222.067 Base-Backbone interact. energy: -1.051 local terms energy: -216.263919 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -56.676 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -665.637094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.637094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.139929 (E_RNA) where: Base-Base interactions energy: -457.249 where: short stacking energy: -202.003 Base-Backbone interact. energy: -0.800 local terms energy: -208.091351 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -626.090011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.090011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.090011 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -185.012 Base-Backbone interact. energy: -0.415 local terms energy: -198.318670 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -588.147791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.147791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.218173 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.255 local terms energy: -202.513792 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -47.210 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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -530.112564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.112564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.907687 (E_RNA) where: Base-Base interactions energy: -362.597 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.405 local terms energy: -167.905603 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -557.390019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.390019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.482985 (E_RNA) where: Base-Base interactions energy: -362.408 where: short stacking energy: -179.451 Base-Backbone interact. energy: -0.063 local terms energy: -195.011765 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -57.329 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: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -478.561333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.561333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.966839 (E_RNA) where: Base-Base interactions energy: -335.710 where: short stacking energy: -139.576 Base-Backbone interact. energy: -0.325 local terms energy: -152.931381 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -34.030 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: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -404.517684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.517684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.809224 (E_RNA) where: Base-Base interactions energy: -246.499 where: short stacking energy: -114.877 Base-Backbone interact. energy: -1.040 local terms energy: -157.270561 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -347.830144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.830144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.926949 (E_RNA) where: Base-Base interactions energy: -205.111 where: short stacking energy: -96.577 Base-Backbone interact. energy: 1.599 local terms energy: -144.415077 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -342.827567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.827567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.485406 (E_RNA) where: Base-Base interactions energy: -205.195 where: short stacking energy: -73.771 Base-Backbone interact. energy: -1.243 local terms energy: -137.047939 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -694.464616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.464616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.684583 (E_RNA) where: Base-Base interactions energy: -476.395 where: short stacking energy: -222.690 Base-Backbone interact. energy: 0.845 local terms energy: -219.134573 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -62.536 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: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -655.006790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.006790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.588049 (E_RNA) where: Base-Base interactions energy: -453.960 where: short stacking energy: -205.093 Base-Backbone interact. energy: -0.404 local terms energy: -201.223108 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -644.496444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.496444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.549807 (E_RNA) where: Base-Base interactions energy: -440.653 where: short stacking energy: -193.212 Base-Backbone interact. energy: -0.461 local terms energy: -203.436631 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -55.890 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: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -592.354051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.394319 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.268 local terms energy: -169.946308 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -43.984 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: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -555.995524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.995524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.017833 (E_RNA) where: Base-Base interactions energy: -352.313 where: short stacking energy: -179.796 Base-Backbone interact. energy: -0.327 local terms energy: -203.377297 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -58.319 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: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -514.490843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.490843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.861292 (E_RNA) where: Base-Base interactions energy: -355.195 where: short stacking energy: -163.651 Base-Backbone interact. energy: 0.811 local terms energy: -160.477403 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -36.358 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: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -501.002309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.002309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.784633 (E_RNA) where: Base-Base interactions energy: -346.172 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.617 local terms energy: -163.995058 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -37.110 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: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -398.623550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.623550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.879084 (E_RNA) where: Base-Base interactions energy: -242.753 where: short stacking energy: -112.043 Base-Backbone interact. energy: -1.255 local terms energy: -154.871605 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -303.534076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.534076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.389540 (E_RNA) where: Base-Base interactions energy: -163.803 where: short stacking energy: -72.429 Base-Backbone interact. energy: 0.367 local terms energy: -141.953610 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -7.405 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: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -366.917697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.917697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.009950 (E_RNA) where: Base-Base interactions energy: -232.157 where: short stacking energy: -104.420 Base-Backbone interact. energy: -0.108 local terms energy: -134.745334 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -699.004224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.004224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.622932 (E_RNA) where: Base-Base interactions energy: -473.622 where: short stacking energy: -218.451 Base-Backbone interact. energy: -0.649 local terms energy: -225.351831 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -62.649 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -663.991830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.991830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.165925 (E_RNA) where: Base-Base interactions energy: -460.594 where: short stacking energy: -199.196 Base-Backbone interact. energy: -0.674 local terms energy: -202.898015 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -55.789 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -634.183042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.183042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.701439 (E_RNA) where: Base-Base interactions energy: -438.790 where: short stacking energy: -194.086 Base-Backbone interact. energy: -0.605 local terms energy: -195.306175 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -610.850695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.850695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.459299 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -174.126 Base-Backbone interact. energy: -0.518 local terms energy: -190.320768 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -46.865 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -572.530374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.530374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.823126 (E_RNA) where: Base-Base interactions energy: -373.305 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.218 local terms energy: -199.300500 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -47.631 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -542.725909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.725909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.005763 (E_RNA) where: Base-Base interactions energy: -371.816 where: short stacking energy: -157.578 Base-Backbone interact. energy: -1.485 local terms energy: -169.705364 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -41.737 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: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -493.876389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.876389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.456572 (E_RNA) where: Base-Base interactions energy: -342.594 where: short stacking energy: -138.810 Base-Backbone interact. energy: -1.085 local terms energy: -158.777247 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -369.059310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.059310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.442572 (E_RNA) where: Base-Base interactions energy: -224.655 where: short stacking energy: -103.716 Base-Backbone interact. energy: -0.911 local terms energy: -143.876415 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -22.118 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: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -311.241432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.241432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.177942 (E_RNA) where: Base-Base interactions energy: -182.163 where: short stacking energy: -87.706 Base-Backbone interact. energy: 0.809 local terms energy: -134.823794 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -352.864651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.864651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.254300 (E_RNA) where: Base-Base interactions energy: -220.736 where: short stacking energy: -99.872 Base-Backbone interact. energy: -0.585 local terms energy: -131.933646 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -683.009327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.009327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.355855 (E_RNA) where: Base-Base interactions energy: -468.860 where: short stacking energy: -217.723 Base-Backbone interact. energy: 1.013 local terms energy: -215.508718 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -57.392 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: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -682.142863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.142863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.367189 (E_RNA) where: Base-Base interactions energy: -463.246 where: short stacking energy: -215.501 Base-Backbone interact. energy: 0.433 local terms energy: -219.553928 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -60.253 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -642.390202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.390202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.030495 (E_RNA) where: Base-Base interactions energy: -432.963 where: short stacking energy: -192.782 Base-Backbone interact. energy: -0.151 local terms energy: -209.916604 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -594.564302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.564302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.888294 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -172.468 Base-Backbone interact. energy: -1.298 local terms energy: -168.253808 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -550.222078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.222078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.497320 (E_RNA) where: Base-Base interactions energy: -368.478 where: short stacking energy: -184.044 Base-Backbone interact. energy: -0.077 local terms energy: -181.942723 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -57.145 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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -489.870548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.870548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.884776 (E_RNA) where: Base-Base interactions energy: -334.725 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.923 local terms energy: -154.236221 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -497.464924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.464924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.728406 (E_RNA) where: Base-Base interactions energy: -333.633 where: short stacking energy: -159.633 Base-Backbone interact. energy: 2.280 local terms energy: -175.375867 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -397.795857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.795857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.197448 (E_RNA) where: Base-Base interactions energy: -248.206 where: short stacking energy: -118.512 Base-Backbone interact. energy: 1.646 local terms energy: -151.637912 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -373.892781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.892781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.306267 (E_RNA) where: Base-Base interactions energy: -218.740 where: short stacking energy: -107.284 Base-Backbone interact. energy: -0.106 local terms energy: -155.460294 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -317.521518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.521518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.549588 (E_RNA) where: Base-Base interactions energy: -187.904 where: short stacking energy: -89.058 Base-Backbone interact. energy: -0.023 local terms energy: -132.622582 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -679.001494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.001494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.131532 (E_RNA) where: Base-Base interactions energy: -467.017 where: short stacking energy: -216.527 Base-Backbone interact. energy: -0.711 local terms energy: -211.403435 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -666.941877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.941877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.106764 (E_RNA) where: Base-Base interactions energy: -471.561 where: short stacking energy: -211.181 Base-Backbone interact. energy: -0.138 local terms energy: -195.408156 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -58.541 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -648.583527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.583527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.056272 (E_RNA) where: Base-Base interactions energy: -437.111 where: short stacking energy: -202.628 Base-Backbone interact. energy: -0.900 local terms energy: -211.045824 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -56.555 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -582.538647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.538647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.733314 (E_RNA) where: Base-Base interactions energy: -389.596 where: short stacking energy: -196.284 Base-Backbone interact. energy: -0.056 local terms energy: -193.081639 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -58.497 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -591.406054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.406054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573422 (E_RNA) where: Base-Base interactions energy: -401.884 where: short stacking energy: -180.882 Base-Backbone interact. energy: 2.342 local terms energy: -192.031436 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -497.314133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.314133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.743412 (E_RNA) where: Base-Base interactions energy: -352.522 where: short stacking energy: -135.326 Base-Backbone interact. energy: -0.723 local terms energy: -153.498723 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -480.907609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.907609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.997604 (E_RNA) where: Base-Base interactions energy: -326.347 where: short stacking energy: -137.692 Base-Backbone interact. energy: -0.148 local terms energy: -154.502468 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -408.770946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.770946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.067855 (E_RNA) where: Base-Base interactions energy: -248.819 where: short stacking energy: -108.899 Base-Backbone interact. energy: 1.056 local terms energy: -161.305586 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -23.229 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: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -357.342937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.342937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.382038 (E_RNA) where: Base-Base interactions energy: -219.523 where: short stacking energy: -87.275 Base-Backbone interact. energy: 0.634 local terms energy: -138.493270 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -14.496 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: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -338.316844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.316844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.216237 (E_RNA) where: Base-Base interactions energy: -198.055 where: short stacking energy: -106.115 Base-Backbone interact. energy: 0.206 local terms energy: -143.366412 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 2.899 (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: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -690.833693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.833693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.867226 (E_RNA) where: Base-Base interactions energy: -472.185 where: short stacking energy: -209.782 Base-Backbone interact. energy: -0.506 local terms energy: -218.176410 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -61.423 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: 448 Temperature: 0.950000 Total energy: -667.032317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.032317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.411551 (E_RNA) where: Base-Base interactions energy: -448.855 where: short stacking energy: -204.227 Base-Backbone interact. energy: -0.226 local terms energy: -218.330472 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -646.172068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.172068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.412428 (E_RNA) where: Base-Base interactions energy: -428.882 where: short stacking energy: -201.079 Base-Backbone interact. energy: -1.429 local terms energy: -216.100985 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -58.310 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -567.138439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.138439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.224035 (E_RNA) where: Base-Base interactions energy: -384.229 where: short stacking energy: -187.282 Base-Backbone interact. energy: -0.082 local terms energy: -182.913100 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -605.553774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.553774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.575658 (E_RNA) where: Base-Base interactions energy: -416.572 where: short stacking energy: -183.022 Base-Backbone interact. energy: 0.299 local terms energy: -189.301839 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -566.701967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.701967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213320 (E_RNA) where: Base-Base interactions energy: -390.227 where: short stacking energy: -162.561 Base-Backbone interact. energy: -1.270 local terms energy: -184.716298 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -51.480 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: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -513.918564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.918564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.968632 (E_RNA) where: Base-Base interactions energy: -345.650 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.650 local terms energy: -167.669051 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -394.884131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.884131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.055631 (E_RNA) where: Base-Base interactions energy: -255.450 where: short stacking energy: -127.732 Base-Backbone interact. energy: -0.784 local terms energy: -138.822102 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -341.661051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.661051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.771588 (E_RNA) where: Base-Base interactions energy: -205.726 where: short stacking energy: -89.426 Base-Backbone interact. energy: -0.975 local terms energy: -135.070631 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -4.913 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: 448 Temperature: 1.350000 Total energy: -325.225315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.225315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.265096 (E_RNA) where: Base-Base interactions energy: -199.243 where: short stacking energy: -93.869 Base-Backbone interact. energy: 1.826 local terms energy: -127.848761 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -1.819 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -684.708359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.708359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.021547 (E_RNA) where: Base-Base interactions energy: -463.806 where: short stacking energy: -216.836 Base-Backbone interact. energy: 0.424 local terms energy: -221.639363 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -61.890 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -663.356723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.356723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.617198 (E_RNA) where: Base-Base interactions energy: -447.719 where: short stacking energy: -202.222 Base-Backbone interact. energy: -0.451 local terms energy: -215.446937 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -59.031 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -633.867632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.867632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.367256 (E_RNA) where: Base-Base interactions energy: -425.148 where: short stacking energy: -194.173 Base-Backbone interact. energy: -0.544 local terms energy: -208.675073 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -632.732988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.732988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.945764 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -183.288 Base-Backbone interact. energy: -0.293 local terms energy: -190.187471 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -540.020320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.020320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.200489 (E_RNA) where: Base-Base interactions energy: -349.544 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.149 local terms energy: -190.507325 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -549.923927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.923927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.830167 (E_RNA) where: Base-Base interactions energy: -378.411 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.528 local terms energy: -178.890775 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 7.906 (S_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: 449 Temperature: 1.200000 Total energy: -466.174762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.174762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.623759 (E_RNA) where: Base-Base interactions energy: -314.128 where: short stacking energy: -126.293 Base-Backbone interact. energy: -1.077 local terms energy: -151.419297 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -32.704 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: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -362.313864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.313864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.388240 (E_RNA) where: Base-Base interactions energy: -227.595 where: short stacking energy: -108.662 Base-Backbone interact. energy: -0.062 local terms energy: -134.731704 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -16.053 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: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -370.431188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.431188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.876441 (E_RNA) where: Base-Base interactions energy: -244.532 where: short stacking energy: -135.165 Base-Backbone interact. energy: -0.548 local terms energy: -125.795786 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -366.476908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.476908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.612722 (E_RNA) where: Base-Base interactions energy: -239.438 where: short stacking energy: -119.097 Base-Backbone interact. energy: -0.555 local terms energy: -126.619706 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -21.505 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -678.245069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.245069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.114406 (E_RNA) where: Base-Base interactions energy: -481.093 where: short stacking energy: -215.193 Base-Backbone interact. energy: 0.183 local terms energy: -198.204421 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -52.830 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -675.655705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.655705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.103154 (E_RNA) where: Base-Base interactions energy: -462.198 where: short stacking energy: -206.111 Base-Backbone interact. energy: -0.658 local terms energy: -213.247689 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -641.072214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.072214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.572358 (E_RNA) where: Base-Base interactions energy: -435.328 where: short stacking energy: -199.585 Base-Backbone interact. energy: 0.171 local terms energy: -206.415690 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -57.959 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -617.837229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.837229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.389554 (E_RNA) where: Base-Base interactions energy: -449.341 where: short stacking energy: -184.271 Base-Backbone interact. energy: 2.094 local terms energy: -171.142591 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -578.743900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.743900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.038749 (E_RNA) where: Base-Base interactions energy: -386.919 where: short stacking energy: -168.623 Base-Backbone interact. energy: -1.815 local terms energy: -200.305027 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -47.353 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -545.189804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.189804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.618811 (E_RNA) where: Base-Base interactions energy: -358.297 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.362 local terms energy: -186.960073 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -482.981098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.981098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.511105 (E_RNA) where: Base-Base interactions energy: -332.714 where: short stacking energy: -137.054 Base-Backbone interact. energy: -1.048 local terms energy: -149.749869 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -33.861 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: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -368.747997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.747997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.787240 (E_RNA) where: Base-Base interactions energy: -234.397 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.435 local terms energy: -133.954724 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -348.359640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.359640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.551432 (E_RNA) where: Base-Base interactions energy: -199.387 where: short stacking energy: -99.111 Base-Backbone interact. energy: -1.165 local terms energy: -147.999549 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -12.230 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -369.647303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.647303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.820949 (E_RNA) where: Base-Base interactions energy: -229.897 where: short stacking energy: -99.133 Base-Backbone interact. energy: 0.119 local terms energy: -140.042028 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -688.490515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.490515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.952347 (E_RNA) where: Base-Base interactions energy: -464.029 where: short stacking energy: -206.764 Base-Backbone interact. energy: -0.180 local terms energy: -224.743762 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -57.267 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -671.194702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.194702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.545003 (E_RNA) where: Base-Base interactions energy: -464.198 where: short stacking energy: -209.217 Base-Backbone interact. energy: 0.969 local terms energy: -208.315353 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -59.294 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -640.433168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.433168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.661139 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -199.613 Base-Backbone interact. energy: 0.333 local terms energy: -207.090722 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -576.435404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.930540 (E_RNA) where: Base-Base interactions energy: -388.859 where: short stacking energy: -171.436 Base-Backbone interact. energy: -1.255 local terms energy: -196.817044 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -50.159 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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -618.715409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.715409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.768539 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -177.328 Base-Backbone interact. energy: 0.261 local terms energy: -191.091278 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -52.149 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: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -517.885395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.885395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.122586 (E_RNA) where: Base-Base interactions energy: -354.983 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.470 local terms energy: -162.669548 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -44.668 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: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -519.319249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.319249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.444391 (E_RNA) where: Base-Base interactions energy: -344.711 where: short stacking energy: -152.113 Base-Backbone interact. energy: -0.197 local terms energy: -174.536326 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -46.518 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: 451 Temperature: 1.250000 Total energy: -411.654284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.654284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.942769 (E_RNA) where: Base-Base interactions energy: -264.223 where: short stacking energy: -132.982 Base-Backbone interact. energy: -0.417 local terms energy: -147.302970 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -372.604610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.604610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.794583 (E_RNA) where: Base-Base interactions energy: -228.202 where: short stacking energy: -108.816 Base-Backbone interact. energy: 0.612 local terms energy: -145.204871 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -374.199631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.199631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.620064 (E_RNA) where: Base-Base interactions energy: -233.759 where: short stacking energy: -115.250 Base-Backbone interact. energy: -0.517 local terms energy: -140.344811 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -680.787089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.787089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.867483 (E_RNA) where: Base-Base interactions energy: -466.410 where: short stacking energy: -210.108 Base-Backbone interact. energy: -0.544 local terms energy: -213.913032 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -54.581 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -658.569588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.569588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.057973 (E_RNA) where: Base-Base interactions energy: -448.291 where: short stacking energy: -205.686 Base-Backbone interact. energy: 0.589 local terms energy: -211.355934 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -55.907 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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -632.894586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.894586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.283779 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -199.316 Base-Backbone interact. energy: -1.040 local terms energy: -200.516802 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -55.385 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: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -589.933994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.933994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.157579 (E_RNA) where: Base-Base interactions energy: -419.230 where: short stacking energy: -178.947 Base-Backbone interact. energy: -0.719 local terms energy: -181.207964 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 11.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -570.401366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.638696 (E_RNA) where: Base-Base interactions energy: -390.004 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.671 local terms energy: -179.964258 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -522.466871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.466871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.660743 (E_RNA) where: Base-Base interactions energy: -362.998 where: short stacking energy: -153.595 Base-Backbone interact. energy: 2.110 local terms energy: -161.772658 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -415.966696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.966696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.345568 (E_RNA) where: Base-Base interactions energy: -257.181 where: short stacking energy: -114.857 Base-Backbone interact. energy: -1.631 local terms energy: -157.533708 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -29.210 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: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -504.902529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.902529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.391305 (E_RNA) where: Base-Base interactions energy: -321.631 where: short stacking energy: -141.629 Base-Backbone interact. energy: -0.804 local terms energy: -182.956269 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -389.363793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.363793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.461738 (E_RNA) where: Base-Base interactions energy: -236.366 where: short stacking energy: -107.907 Base-Backbone interact. energy: -0.649 local terms energy: -152.446471 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -347.482075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.482075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.506991 (E_RNA) where: Base-Base interactions energy: -241.246 where: short stacking energy: -113.542 Base-Backbone interact. energy: -0.114 local terms energy: -106.147455 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -8.201 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: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -673.074303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.074303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.406312 (E_RNA) where: Base-Base interactions energy: -472.176 where: short stacking energy: -209.739 Base-Backbone interact. energy: -0.770 local terms energy: -200.459859 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -56.159 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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -648.890582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.890582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.168028 (E_RNA) where: Base-Base interactions energy: -452.498 where: short stacking energy: -202.667 Base-Backbone interact. energy: -1.238 local terms energy: -195.432019 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -648.495503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.495503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.794257 (E_RNA) where: Base-Base interactions energy: -447.394 where: short stacking energy: -208.574 Base-Backbone interact. energy: -0.626 local terms energy: -200.774922 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -599.817802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.817802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.198463 (E_RNA) where: Base-Base interactions energy: -422.729 where: short stacking energy: -165.653 Base-Backbone interact. energy: 0.812 local terms energy: -178.281919 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -34.850 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: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -566.715979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.715979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.390714 (E_RNA) where: Base-Base interactions energy: -390.749 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.758 local terms energy: -183.882947 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 8.675 (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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -503.048958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.048958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.673209 (E_RNA) where: Base-Base interactions energy: -336.771 where: short stacking energy: -144.944 Base-Backbone interact. energy: -1.083 local terms energy: -165.819577 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -36.118 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: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -437.824944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.824944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.042823 (E_RNA) where: Base-Base interactions energy: -275.367 where: short stacking energy: -130.840 Base-Backbone interact. energy: -0.224 local terms energy: -162.451239 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -32.437 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: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -446.490184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.490184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.810422 (E_RNA) where: Base-Base interactions energy: -294.020 where: short stacking energy: -126.797 Base-Backbone interact. energy: -0.839 local terms energy: -151.952124 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -377.594010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.594010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.620978 (E_RNA) where: Base-Base interactions energy: -227.828 where: short stacking energy: -105.638 Base-Backbone interact. energy: -0.710 local terms energy: -149.082639 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -347.411695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.411695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.603148 (E_RNA) where: Base-Base interactions energy: -200.996 where: short stacking energy: -89.833 Base-Backbone interact. energy: -1.187 local terms energy: -145.420373 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -20.031 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: 454 Temperature: 0.900000 Total energy: -694.363583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.363583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.743506 (E_RNA) where: Base-Base interactions energy: -479.907 where: short stacking energy: -221.466 Base-Backbone interact. energy: -0.507 local terms energy: -214.329826 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -57.459 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: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -655.594791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.594791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.717372 (E_RNA) where: Base-Base interactions energy: -434.934 where: short stacking energy: -206.097 Base-Backbone interact. energy: 1.842 local terms energy: -222.625842 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -55.624 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: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -641.167113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.167113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.238234 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -184.847 Base-Backbone interact. energy: -0.530 local terms energy: -196.640772 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -645.378998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.378998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.845230 (E_RNA) where: Base-Base interactions energy: -447.979 where: short stacking energy: -200.568 Base-Backbone interact. energy: -0.590 local terms energy: -197.275748 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -540.677822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.677822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.511052 (E_RNA) where: Base-Base interactions energy: -374.631 where: short stacking energy: -163.070 Base-Backbone interact. energy: 0.221 local terms energy: -176.100961 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 9.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -501.395924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.395924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.681079 (E_RNA) where: Base-Base interactions energy: -326.538 where: short stacking energy: -138.564 Base-Backbone interact. energy: 0.364 local terms energy: -175.507535 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -487.924769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.924769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.105060 (E_RNA) where: Base-Base interactions energy: -323.477 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.710 local terms energy: -163.917512 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -42.730 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: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -445.430263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.430263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.654272 (E_RNA) where: Base-Base interactions energy: -285.341 where: short stacking energy: -128.882 Base-Backbone interact. energy: 0.695 local terms energy: -161.008085 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -345.052972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.052972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.299346 (E_RNA) where: Base-Base interactions energy: -204.131 where: short stacking energy: -110.817 Base-Backbone interact. energy: 2.155 local terms energy: -143.323571 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -23.707 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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -389.473975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.473975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.496945 (E_RNA) where: Base-Base interactions energy: -239.337 where: short stacking energy: -105.844 Base-Backbone interact. energy: -0.376 local terms energy: -149.783170 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -30.893 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: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -665.940506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.940506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.543132 (E_RNA) where: Base-Base interactions energy: -466.809 where: short stacking energy: -208.137 Base-Backbone interact. energy: 1.775 local terms energy: -201.509209 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -656.451461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.451461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.537208 (E_RNA) where: Base-Base interactions energy: -453.326 where: short stacking energy: -191.368 Base-Backbone interact. energy: -1.039 local terms energy: -202.172356 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -52.218 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -634.569012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.569012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.963341 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -196.077 Base-Backbone interact. energy: -1.410 local terms energy: -200.077569 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -658.239469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.239469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.553131 (E_RNA) where: Base-Base interactions energy: -456.687 where: short stacking energy: -208.315 Base-Backbone interact. energy: -0.023 local terms energy: -201.843402 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -569.839181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.371312 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.842 local terms energy: -179.538721 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.306 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: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -531.563124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.563124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.615058 (E_RNA) where: Base-Base interactions energy: -349.190 where: short stacking energy: -159.844 Base-Backbone interact. energy: 0.146 local terms energy: -183.570415 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -454.433949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.433949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.871411 (E_RNA) where: Base-Base interactions energy: -287.943 where: short stacking energy: -135.474 Base-Backbone interact. energy: -0.912 local terms energy: -166.015629 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -27.204 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: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -446.552868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.552868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.722814 (E_RNA) where: Base-Base interactions energy: -293.719 where: short stacking energy: -124.761 Base-Backbone interact. energy: -0.284 local terms energy: -152.720157 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -356.626119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.626119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.848595 (E_RNA) where: Base-Base interactions energy: -228.746 where: short stacking energy: -104.735 Base-Backbone interact. energy: -0.451 local terms energy: -127.651528 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -18.273 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: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -345.744760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.744760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.888672 (E_RNA) where: Base-Base interactions energy: -217.391 where: short stacking energy: -105.378 Base-Backbone interact. energy: -1.406 local terms energy: -127.091545 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -664.655407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.655407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.674114 (E_RNA) where: Base-Base interactions energy: -466.559 where: short stacking energy: -180.680 Base-Backbone interact. energy: 1.735 local terms energy: -199.849993 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -42.257 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: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -656.505962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.505962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.979248 (E_RNA) where: Base-Base interactions energy: -455.072 where: short stacking energy: -204.527 Base-Backbone interact. energy: 2.545 local terms energy: -204.452990 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -52.946 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: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -637.334846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.334846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.812203 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -187.301 Base-Backbone interact. energy: -0.543 local terms energy: -210.442288 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -54.219 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: 456 Temperature: 1.050000 Total energy: -628.120132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.120132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.247610 (E_RNA) where: Base-Base interactions energy: -432.358 where: short stacking energy: -186.665 Base-Backbone interact. energy: 0.200 local terms energy: -196.089117 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -49.588 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -574.391849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.391849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655584 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -183.982 Base-Backbone interact. energy: -0.555 local terms energy: -180.138659 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 11.264 (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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -537.752905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.457313 (E_RNA) where: Base-Base interactions energy: -362.447 where: short stacking energy: -151.408 Base-Backbone interact. energy: 1.374 local terms energy: -177.383813 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -462.066756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.066756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.173572 (E_RNA) where: Base-Base interactions energy: -301.253 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.593 local terms energy: -160.327672 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -426.153565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.153565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.429505 (E_RNA) where: Base-Base interactions energy: -278.579 where: short stacking energy: -124.913 Base-Backbone interact. energy: -0.383 local terms energy: -147.468030 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -376.956408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.956408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.127061 (E_RNA) where: Base-Base interactions energy: -220.202 where: short stacking energy: -102.895 Base-Backbone interact. energy: 6.396 local terms energy: -163.321005 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -25.786 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: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -362.783544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.783544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.094011 (E_RNA) where: Base-Base interactions energy: -224.208 where: short stacking energy: -115.889 Base-Backbone interact. energy: 0.228 local terms energy: -139.113957 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -17.523 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: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -668.348741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.348741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.605785 (E_RNA) where: Base-Base interactions energy: -464.929 where: short stacking energy: -191.373 Base-Backbone interact. energy: 0.394 local terms energy: -204.070437 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -49.392 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: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -671.818041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.818041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.393655 (E_RNA) where: Base-Base interactions energy: -460.578 where: short stacking energy: -209.451 Base-Backbone interact. energy: -1.445 local terms energy: -210.370661 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -60.049 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -624.710198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.710198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.899166 (E_RNA) where: Base-Base interactions energy: -418.254 where: short stacking energy: -188.433 Base-Backbone interact. energy: -0.181 local terms energy: -206.463821 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -610.144641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.144641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.228570 (E_RNA) where: Base-Base interactions energy: -425.855 where: short stacking energy: -194.716 Base-Backbone interact. energy: -0.616 local terms energy: -183.757340 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -554.707378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.707378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790380 (E_RNA) where: Base-Base interactions energy: -388.614 where: short stacking energy: -162.374 Base-Backbone interact. energy: -1.383 local terms energy: -174.793669 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -42.882 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: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -484.596031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.596031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.025898 (E_RNA) where: Base-Base interactions energy: -302.867 where: short stacking energy: -138.646 Base-Backbone interact. energy: 0.353 local terms energy: -182.512522 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -39.097 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: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -501.979785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.979785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.064687 (E_RNA) where: Base-Base interactions energy: -335.657 where: short stacking energy: -147.830 Base-Backbone interact. energy: -1.084 local terms energy: -165.323913 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -32.692 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: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -462.027541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.027541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.406687 (E_RNA) where: Base-Base interactions energy: -305.541 where: short stacking energy: -153.596 Base-Backbone interact. energy: 0.282 local terms energy: -157.147860 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -36.242 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: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -391.121788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.121788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.432867 (E_RNA) where: Base-Base interactions energy: -253.887 where: short stacking energy: -114.001 Base-Backbone interact. energy: -1.079 local terms energy: -136.466969 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -13.800 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: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -359.462335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.462335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.716943 (E_RNA) where: Base-Base interactions energy: -226.331 where: short stacking energy: -97.725 Base-Backbone interact. energy: -0.418 local terms energy: -132.968499 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -687.274148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.274148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.326898 (E_RNA) where: Base-Base interactions energy: -479.717 where: short stacking energy: -213.250 Base-Backbone interact. energy: -0.389 local terms energy: -207.221189 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -59.716 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: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -660.954804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.954804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.004647 (E_RNA) where: Base-Base interactions energy: -469.159 where: short stacking energy: -181.370 Base-Backbone interact. energy: -0.251 local terms energy: -191.595287 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -47.863 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: 458 Temperature: 1.000000 Total energy: -634.381982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.381982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.855560 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -192.529 Base-Backbone interact. energy: -0.846 local terms energy: -198.964987 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -632.489103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.489103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.717544 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -196.969 Base-Backbone interact. energy: -0.978 local terms energy: -197.304808 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -52.240 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: 458 Temperature: 1.100000 Total energy: -539.987045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.987045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.091411 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.866 local terms energy: -162.073047 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 10.104 (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: 458 Temperature: 1.150000 Total energy: -481.277981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.277981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.629028 (E_RNA) where: Base-Base interactions energy: -304.671 where: short stacking energy: -152.865 Base-Backbone interact. energy: -0.067 local terms energy: -176.891053 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -500.629073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.629073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.780722 (E_RNA) where: Base-Base interactions energy: -340.961 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.469 local terms energy: -159.350466 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -32.036 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: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -484.296509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.296509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.349289 (E_RNA) where: Base-Base interactions energy: -304.587 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.173 local terms energy: -180.589536 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -407.858945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.858945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.929536 (E_RNA) where: Base-Base interactions energy: -245.141 where: short stacking energy: -123.953 Base-Backbone interact. energy: -0.333 local terms energy: -162.454959 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -27.201 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: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -350.104238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.104238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.147319 (E_RNA) where: Base-Base interactions energy: -211.073 where: short stacking energy: -106.897 Base-Backbone interact. energy: -1.607 local terms energy: -137.467766 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -680.034295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.034295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.520032 (E_RNA) where: Base-Base interactions energy: -464.953 where: short stacking energy: -206.743 Base-Backbone interact. energy: -0.485 local terms energy: -215.081927 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -60.077 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: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -662.199774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.199774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.293287 (E_RNA) where: Base-Base interactions energy: -458.898 where: short stacking energy: -200.915 Base-Backbone interact. energy: 0.140 local terms energy: -203.535426 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -634.537982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.537982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.918162 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -193.814 Base-Backbone interact. energy: -0.867 local terms energy: -195.154702 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -624.829430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.829430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.971611 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -200.891 Base-Backbone interact. energy: -1.347 local terms energy: -192.067091 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.994 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -529.735734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.735734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.445429 (E_RNA) where: Base-Base interactions energy: -366.363 where: short stacking energy: -145.995 Base-Backbone interact. energy: 2.113 local terms energy: -175.194927 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -39.096 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: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -533.961366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.961366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.224327 (E_RNA) where: Base-Base interactions energy: -369.488 where: short stacking energy: -148.497 Base-Backbone interact. energy: -0.655 local terms energy: -164.080518 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -37.411 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: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -433.622069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.622069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.110291 (E_RNA) where: Base-Base interactions energy: -268.397 where: short stacking energy: -123.646 Base-Backbone interact. energy: 0.321 local terms energy: -166.034229 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -454.220697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.220697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.877016 (E_RNA) where: Base-Base interactions energy: -294.781 where: short stacking energy: -131.725 Base-Backbone interact. energy: 0.640 local terms energy: -160.735527 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -412.882688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.882688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.124324 (E_RNA) where: Base-Base interactions energy: -252.358 where: short stacking energy: -114.168 Base-Backbone interact. energy: -0.307 local terms energy: -161.459273 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -353.761424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.761424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.013041 (E_RNA) where: Base-Base interactions energy: -218.351 where: short stacking energy: -102.807 Base-Backbone interact. energy: -0.560 local terms energy: -135.102588 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -21.460 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: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -675.685837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.685837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.270195 (E_RNA) where: Base-Base interactions energy: -465.830 where: short stacking energy: -214.112 Base-Backbone interact. energy: -1.259 local terms energy: -209.180842 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -57.857 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -668.536178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.536178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.989132 (E_RNA) where: Base-Base interactions energy: -465.776 where: short stacking energy: -197.948 Base-Backbone interact. energy: 1.734 local terms energy: -204.946620 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -49.714 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: 460 Temperature: 1.000000 Total energy: -639.303540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.303540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.396432 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -202.301 Base-Backbone interact. energy: -1.143 local terms energy: -209.341836 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -630.616875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.616875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.989830 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -187.356 Base-Backbone interact. energy: -1.237 local terms energy: -196.497304 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -556.929034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.949241 (E_RNA) where: Base-Base interactions energy: -375.452 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.014 local terms energy: -181.483560 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -508.805712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.805712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.647463 (E_RNA) where: Base-Base interactions energy: -358.630 where: short stacking energy: -151.655 Base-Backbone interact. energy: -2.400 local terms energy: -157.617140 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -36.092 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: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -443.783835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.783835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.440968 (E_RNA) where: Base-Base interactions energy: -284.052 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.982 local terms energy: -159.406855 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -424.555487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.555487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.901400 (E_RNA) where: Base-Base interactions energy: -270.646 where: short stacking energy: -124.348 Base-Backbone interact. energy: -1.314 local terms energy: -152.941641 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -398.746686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.746686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.069261 (E_RNA) where: Base-Base interactions energy: -253.101 where: short stacking energy: -126.455 Base-Backbone interact. energy: 0.490 local terms energy: -146.458437 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -24.794 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: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -336.855149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.855149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.207260 (E_RNA) where: Base-Base interactions energy: -199.932 where: short stacking energy: -96.971 Base-Backbone interact. energy: -1.054 local terms energy: -136.221347 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -12.943 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: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -674.016333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.016333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.338454 (E_RNA) where: Base-Base interactions energy: -467.807 where: short stacking energy: -212.288 Base-Backbone interact. energy: -0.547 local terms energy: -205.984241 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -661.718127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.718127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.804212 (E_RNA) where: Base-Base interactions energy: -453.490 where: short stacking energy: -205.022 Base-Backbone interact. energy: 0.721 local terms energy: -209.035110 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -55.457 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: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -640.159937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.159937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.457759 (E_RNA) where: Base-Base interactions energy: -446.748 where: short stacking energy: -187.617 Base-Backbone interact. energy: 3.364 local terms energy: -197.073585 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -46.490 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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -622.184272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.184272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.923895 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -195.765 Base-Backbone interact. energy: -0.202 local terms energy: -195.184682 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -574.202933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.202933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340006 (E_RNA) where: Base-Base interactions energy: -381.814 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.291 local terms energy: -192.235079 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -47.352 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: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -553.484545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.484545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.335316 (E_RNA) where: Base-Base interactions energy: -378.284 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.727 local terms energy: -184.324701 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 9.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -455.400089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.400089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.529758 (E_RNA) where: Base-Base interactions energy: -287.324 where: short stacking energy: -134.776 Base-Backbone interact. energy: -0.136 local terms energy: -168.069494 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -35.782 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: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -431.498883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.498883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.960764 (E_RNA) where: Base-Base interactions energy: -282.502 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.369 local terms energy: -149.089497 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -438.523591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.523591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.600860 (E_RNA) where: Base-Base interactions energy: -284.231 where: short stacking energy: -126.739 Base-Backbone interact. energy: -0.493 local terms energy: -153.877102 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -26.157 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: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -344.398514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.398514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.742094 (E_RNA) where: Base-Base interactions energy: -214.037 where: short stacking energy: -98.282 Base-Backbone interact. energy: 2.975 local terms energy: -133.679839 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -671.189884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.189884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.306107 (E_RNA) where: Base-Base interactions energy: -458.340 where: short stacking energy: -203.710 Base-Backbone interact. energy: -1.032 local terms energy: -211.933980 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -54.218 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -668.596243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.596243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.985559 (E_RNA) where: Base-Base interactions energy: -462.609 where: short stacking energy: -214.201 Base-Backbone interact. energy: -0.799 local terms energy: -205.577667 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -57.838 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -642.847397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.847397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.153169 (E_RNA) where: Base-Base interactions energy: -446.950 where: short stacking energy: -200.295 Base-Backbone interact. energy: -0.350 local terms energy: -195.853409 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -626.514697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.514697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.959688 (E_RNA) where: Base-Base interactions energy: -434.029 where: short stacking energy: -182.302 Base-Backbone interact. energy: -0.872 local terms energy: -192.058798 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -593.946356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.946356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.988118 (E_RNA) where: Base-Base interactions energy: -399.931 where: short stacking energy: -173.415 Base-Backbone interact. energy: -0.612 local terms energy: -193.444986 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -562.051544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.051544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.183243 (E_RNA) where: Base-Base interactions energy: -380.164 where: short stacking energy: -162.408 Base-Backbone interact. energy: 1.796 local terms energy: -193.815881 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 10.132 (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: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -448.963444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.963444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.433934 (E_RNA) where: Base-Base interactions energy: -294.511 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.614 local terms energy: -154.308100 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -419.126671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.126671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.463578 (E_RNA) where: Base-Base interactions energy: -265.972 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.940 local terms energy: -152.550658 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -28.229 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: 462 Temperature: 1.300000 Total energy: -412.407168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.407168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457826 (E_RNA) where: Base-Base interactions energy: -273.329 where: short stacking energy: -114.124 Base-Backbone interact. energy: -0.253 local terms energy: -138.875704 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -29.348 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: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -379.334278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.334278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.396372 (E_RNA) where: Base-Base interactions energy: -232.153 where: short stacking energy: -105.494 Base-Backbone interact. energy: -0.259 local terms energy: -146.984929 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -662.570831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.570831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.792131 (E_RNA) where: Base-Base interactions energy: -456.339 where: short stacking energy: -210.670 Base-Backbone interact. energy: -0.801 local terms energy: -205.651671 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -58.680 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -665.960528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.960528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.300246 (E_RNA) where: Base-Base interactions energy: -458.082 where: short stacking energy: -202.047 Base-Backbone interact. energy: -0.557 local terms energy: -207.661366 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -649.729082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.729082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.610097 (E_RNA) where: Base-Base interactions energy: -448.704 where: short stacking energy: -203.707 Base-Backbone interact. energy: -0.754 local terms energy: -201.151990 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -624.149788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.149788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.655261 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -178.394 Base-Backbone interact. energy: 0.533 local terms energy: -182.237723 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -558.572252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.572252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.534446 (E_RNA) where: Base-Base interactions energy: -380.210 where: short stacking energy: -166.361 Base-Backbone interact. energy: 0.159 local terms energy: -179.483011 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -45.352 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: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -553.434390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.434390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.491109 (E_RNA) where: Base-Base interactions energy: -379.424 where: short stacking energy: -167.776 Base-Backbone interact. energy: -1.179 local terms energy: -183.888240 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 11.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -446.705470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.705470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.745031 (E_RNA) where: Base-Base interactions energy: -287.470 where: short stacking energy: -138.880 Base-Backbone interact. energy: -0.502 local terms energy: -158.773512 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -416.621542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.621542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.104252 (E_RNA) where: Base-Base interactions energy: -255.061 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.427 local terms energy: -161.616005 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -29.203 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: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -426.516276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.516276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.650484 (E_RNA) where: Base-Base interactions energy: -270.731 where: short stacking energy: -129.276 Base-Backbone interact. energy: -0.264 local terms energy: -155.655984 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -35.567 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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -415.117599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.117599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.715914 (E_RNA) where: Base-Base interactions energy: -260.694 where: short stacking energy: -103.338 Base-Backbone interact. energy: 0.482 local terms energy: -155.503272 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -27.302 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: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -679.283564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.283564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.604503 (E_RNA) where: Base-Base interactions energy: -465.742 where: short stacking energy: -203.689 Base-Backbone interact. energy: -0.330 local terms energy: -213.531809 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -652.798929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.798929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.912276 (E_RNA) where: Base-Base interactions energy: -435.708 where: short stacking energy: -202.345 Base-Backbone interact. energy: -1.189 local terms energy: -216.015135 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -61.090 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: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -632.492482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.492482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.676411 (E_RNA) where: Base-Base interactions energy: -447.213 where: short stacking energy: -186.783 Base-Backbone interact. energy: 2.357 local terms energy: -187.821032 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -43.917 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: 464 Temperature: 1.050000 Total energy: -617.154275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.154275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.697016 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -180.435 Base-Backbone interact. energy: 0.573 local terms energy: -198.444059 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -568.133077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.133077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.070406 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.628 local terms energy: -172.163992 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -563.651094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.651094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.466617 (E_RNA) where: Base-Base interactions energy: -391.201 where: short stacking energy: -160.646 Base-Backbone interact. energy: -1.136 local terms energy: -180.128753 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 8.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -442.001237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.001237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.092409 (E_RNA) where: Base-Base interactions energy: -279.416 where: short stacking energy: -131.428 Base-Backbone interact. energy: -0.808 local terms energy: -161.868532 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -31.740 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: 464 Temperature: 1.250000 Total energy: -392.319093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.319093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.469782 (E_RNA) where: Base-Base interactions energy: -246.681 where: short stacking energy: -108.155 Base-Backbone interact. energy: 0.448 local terms energy: -146.237136 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -410.801111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.801111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.074382 (E_RNA) where: Base-Base interactions energy: -261.492 where: short stacking energy: -117.083 Base-Backbone interact. energy: 1.101 local terms energy: -150.683187 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -408.329377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.329377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.599270 (E_RNA) where: Base-Base interactions energy: -271.076 where: short stacking energy: -124.378 Base-Backbone interact. energy: -1.511 local terms energy: -136.012854 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -27.526 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: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -672.946450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.946450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.516602 (E_RNA) where: Base-Base interactions energy: -461.939 where: short stacking energy: -201.471 Base-Backbone interact. energy: -0.289 local terms energy: -211.288518 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -57.639 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: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -658.283502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.283502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.449344 (E_RNA) where: Base-Base interactions energy: -451.873 where: short stacking energy: -213.727 Base-Backbone interact. energy: -0.621 local terms energy: -205.955344 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -630.432740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.432740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.971735 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -184.826 Base-Backbone interact. energy: -0.510 local terms energy: -193.697888 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -48.305 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -619.776280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.776280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.216604 (E_RNA) where: Base-Base interactions energy: -443.740 where: short stacking energy: -199.618 Base-Backbone interact. energy: -0.773 local terms energy: -175.703673 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -559.164983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.164983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.266735 (E_RNA) where: Base-Base interactions energy: -379.321 where: short stacking energy: -164.814 Base-Backbone interact. energy: -1.107 local terms energy: -178.838944 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -37.343 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: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -582.761926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131786 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -185.415 Base-Backbone interact. energy: 3.987 local terms energy: -186.226212 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 9.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -437.275043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.275043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.604911 (E_RNA) where: Base-Base interactions energy: -289.720 where: short stacking energy: -136.701 Base-Backbone interact. energy: 0.193 local terms energy: -148.078188 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -427.961585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.961585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.030229 (E_RNA) where: Base-Base interactions energy: -285.521 where: short stacking energy: -127.192 Base-Backbone interact. energy: 2.271 local terms energy: -144.779725 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -26.181 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: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -395.230145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.230145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.799083 (E_RNA) where: Base-Base interactions energy: -257.307 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.441 local terms energy: -138.051329 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -21.883 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: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -380.237567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.237567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.910773 (E_RNA) where: Base-Base interactions energy: -246.033 where: short stacking energy: -103.423 Base-Backbone interact. energy: 0.120 local terms energy: -134.997544 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -674.781979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.781979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.058454 (E_RNA) where: Base-Base interactions energy: -468.928 where: short stacking energy: -209.894 Base-Backbone interact. energy: -0.130 local terms energy: -206.000817 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -58.588 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -649.663886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.663886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.004869 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -202.843 Base-Backbone interact. energy: -0.974 local terms energy: -210.031773 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -58.864 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -638.313153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.313153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.040731 (E_RNA) where: Base-Base interactions energy: -428.151 where: short stacking energy: -181.740 Base-Backbone interact. energy: -0.845 local terms energy: -210.044961 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -54.251 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: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -625.094201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.094201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.176613 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -191.357 Base-Backbone interact. energy: -0.560 local terms energy: -183.690828 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -594.431117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.431117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.007520 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -176.953 Base-Backbone interact. energy: 4.725 local terms energy: -186.400393 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 9.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -545.488359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.488359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.728420 (E_RNA) where: Base-Base interactions energy: -372.878 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.468 local terms energy: -172.382086 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -448.558146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.558146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.559171 (E_RNA) where: Base-Base interactions energy: -277.489 where: short stacking energy: -122.512 Base-Backbone interact. energy: 0.333 local terms energy: -171.403331 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -30.930 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: 466 Temperature: 1.250000 Total energy: -447.069958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.069958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.195726 (E_RNA) where: Base-Base interactions energy: -296.285 where: short stacking energy: -143.725 Base-Backbone interact. energy: -0.389 local terms energy: -150.521738 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -28.294 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: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -421.225659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.225659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.302499 (E_RNA) where: Base-Base interactions energy: -280.058 where: short stacking energy: -99.278 Base-Backbone interact. energy: -1.547 local terms energy: -139.697050 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -17.659 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: 466 Temperature: 1.350000 Total energy: -347.183236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.183236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.345809 (E_RNA) where: Base-Base interactions energy: -213.664 where: short stacking energy: -91.006 Base-Backbone interact. energy: 1.509 local terms energy: -135.190587 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -682.504859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.504859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.925037 (E_RNA) where: Base-Base interactions energy: -471.076 where: short stacking energy: -200.599 Base-Backbone interact. energy: -0.078 local terms energy: -211.771699 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -57.171 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -656.560259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.560259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.777712 (E_RNA) where: Base-Base interactions energy: -454.169 where: short stacking energy: -218.491 Base-Backbone interact. energy: -0.719 local terms energy: -201.890597 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -60.454 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -627.797733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.797733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.475641 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -201.576 Base-Backbone interact. energy: -1.028 local terms energy: -189.587891 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -599.935287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.935287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.840092 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -192.439 Base-Backbone interact. energy: 0.626 local terms energy: -187.320807 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -52.895 Dist. restrs. and SS energy: 10.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -605.403450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.403450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.563990 (E_RNA) where: Base-Base interactions energy: -423.566 where: short stacking energy: -167.024 Base-Backbone interact. energy: 0.509 local terms energy: -182.507022 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -475.303303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.303303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.869711 (E_RNA) where: Base-Base interactions energy: -308.012 where: short stacking energy: -132.861 Base-Backbone interact. energy: 1.018 local terms energy: -168.875703 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -522.969814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.969814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.142470 (E_RNA) where: Base-Base interactions energy: -361.611 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.675 local terms energy: -160.856434 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -437.203355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.203355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.333591 (E_RNA) where: Base-Base interactions energy: -291.946 where: short stacking energy: -132.278 Base-Backbone interact. energy: 5.990 local terms energy: -151.377695 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -29.754 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: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -414.638254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.638254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.727765 (E_RNA) where: Base-Base interactions energy: -275.102 where: short stacking energy: -121.722 Base-Backbone interact. energy: -0.453 local terms energy: -139.172569 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -330.936570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.936570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.130999 (E_RNA) where: Base-Base interactions energy: -201.443 where: short stacking energy: -93.718 Base-Backbone interact. energy: -2.009 local terms energy: -127.679305 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -14.668 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: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -684.231434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.231434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.838379 (E_RNA) where: Base-Base interactions energy: -470.638 where: short stacking energy: -209.192 Base-Backbone interact. energy: 0.508 local terms energy: -214.707773 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -657.560847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.560847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.019105 (E_RNA) where: Base-Base interactions energy: -449.761 where: short stacking energy: -208.915 Base-Backbone interact. energy: -0.540 local terms energy: -207.718041 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -55.521 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: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -623.574393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.574393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.676076 (E_RNA) where: Base-Base interactions energy: -421.425 where: short stacking energy: -196.754 Base-Backbone interact. energy: -1.411 local terms energy: -200.840161 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -601.059758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.059758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.804932 (E_RNA) where: Base-Base interactions energy: -413.385 where: short stacking energy: -180.291 Base-Backbone interact. energy: -0.839 local terms energy: -197.580962 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 10.745 (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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -622.969987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.969987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.114364 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -176.859 Base-Backbone interact. energy: 0.886 local terms energy: -197.603533 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -498.982646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.982646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.017486 (E_RNA) where: Base-Base interactions energy: -316.391 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.092 local terms energy: -182.533888 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -457.623314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.623314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.733122 (E_RNA) where: Base-Base interactions energy: -305.102 where: short stacking energy: -126.429 Base-Backbone interact. energy: -1.330 local terms energy: -151.302017 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -518.639584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.639584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.195709 (E_RNA) where: Base-Base interactions energy: -361.334 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.986 local terms energy: -156.875447 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -385.687776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.687776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.770063 (E_RNA) where: Base-Base interactions energy: -243.393 where: short stacking energy: -114.509 Base-Backbone interact. energy: -0.306 local terms energy: -143.071602 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -327.115661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.115661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.616714 (E_RNA) where: Base-Base interactions energy: -195.644 where: short stacking energy: -94.471 Base-Backbone interact. energy: -0.073 local terms energy: -131.899832 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -670.306675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.306675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.131213 (E_RNA) where: Base-Base interactions energy: -454.159 where: short stacking energy: -210.688 Base-Backbone interact. energy: -0.183 local terms energy: -216.789062 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -60.386 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -678.780671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.780671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.928773 (E_RNA) where: Base-Base interactions energy: -463.882 where: short stacking energy: -205.294 Base-Backbone interact. energy: -1.622 local terms energy: -213.425010 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -621.958677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.958677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.441726 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -201.127 Base-Backbone interact. energy: -0.554 local terms energy: -189.693805 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -611.851385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.851385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.164336 (E_RNA) where: Base-Base interactions energy: -437.306 where: short stacking energy: -200.597 Base-Backbone interact. energy: -0.667 local terms energy: -184.192085 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -60.177 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: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -609.797544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.797544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.878932 (E_RNA) where: Base-Base interactions energy: -441.202 where: short stacking energy: -177.526 Base-Backbone interact. energy: -0.165 local terms energy: -168.512255 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -495.681859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.681859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.792957 (E_RNA) where: Base-Base interactions energy: -317.311 where: short stacking energy: -143.651 Base-Backbone interact. energy: -0.998 local terms energy: -177.483768 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -36.732 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: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -482.006300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.006300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.156149 (E_RNA) where: Base-Base interactions energy: -338.682 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.423 local terms energy: -143.050835 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -453.932622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.932622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.932622 (E_RNA) where: Base-Base interactions energy: -318.538 where: short stacking energy: -133.625 Base-Backbone interact. energy: 4.815 local terms energy: -140.210352 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -25.524 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: 469 Temperature: 1.300000 Total energy: -398.724742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.724742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.126976 (E_RNA) where: Base-Base interactions energy: -248.039 where: short stacking energy: -110.429 Base-Backbone interact. energy: -0.153 local terms energy: -150.934532 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -365.206795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.206795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.243847 (E_RNA) where: Base-Base interactions energy: -224.885 where: short stacking energy: -107.817 Base-Backbone interact. energy: 1.587 local terms energy: -141.946387 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -22.527 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: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -679.164195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.164195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.354497 (E_RNA) where: Base-Base interactions energy: -469.006 where: short stacking energy: -205.159 Base-Backbone interact. energy: -0.273 local terms energy: -210.075417 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -55.532 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -649.914193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.914193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.454255 (E_RNA) where: Base-Base interactions energy: -448.256 where: short stacking energy: -204.846 Base-Backbone interact. energy: -0.186 local terms energy: -202.011372 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -58.237 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -634.295811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.295811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.899482 (E_RNA) where: Base-Base interactions energy: -448.435 where: short stacking energy: -204.128 Base-Backbone interact. energy: 0.254 local terms energy: -186.719025 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -53.123 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: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -611.370775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.370775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.084263 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -186.010 Base-Backbone interact. energy: -0.376 local terms energy: -195.123241 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: 11.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -537.838346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.838346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.080388 (E_RNA) where: Base-Base interactions energy: -358.610 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.668 local terms energy: -178.802563 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -602.021434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.021434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.490992 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.765 local terms energy: -184.499020 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -44.045 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: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -457.077858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.077858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.182322 (E_RNA) where: Base-Base interactions energy: -302.263 where: short stacking energy: -122.326 Base-Backbone interact. energy: -1.842 local terms energy: -153.076672 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -21.918 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: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -473.980441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.980441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.462000 (E_RNA) where: Base-Base interactions energy: -317.275 where: short stacking energy: -128.792 Base-Backbone interact. energy: -1.181 local terms energy: -156.005831 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -26.540 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: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -362.343125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.343125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.756835 (E_RNA) where: Base-Base interactions energy: -215.239 where: short stacking energy: -108.651 Base-Backbone interact. energy: -0.276 local terms energy: -148.242306 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -354.699475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.699475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.040842 (E_RNA) where: Base-Base interactions energy: -230.742 where: short stacking energy: -99.481 Base-Backbone interact. energy: 1.990 local terms energy: -126.288296 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -12.608 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: 471 Temperature: 0.900000 Total energy: -676.742475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.742475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.853905 (E_RNA) where: Base-Base interactions energy: -461.699 where: short stacking energy: -201.515 Base-Backbone interact. energy: -0.747 local terms energy: -214.407894 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -54.050 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: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -663.661726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.661726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.556154 (E_RNA) where: Base-Base interactions energy: -452.882 where: short stacking energy: -210.541 Base-Backbone interact. energy: 2.151 local terms energy: -213.825252 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -57.841 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: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -636.634530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.634530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.832461 (E_RNA) where: Base-Base interactions energy: -442.290 where: short stacking energy: -197.241 Base-Backbone interact. energy: -0.764 local terms energy: -193.779131 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -611.202102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.202102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.487457 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -180.883 Base-Backbone interact. energy: -0.303 local terms energy: -198.101196 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 11.285 (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: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -539.596052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.596052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.755326 (E_RNA) where: Base-Base interactions energy: -359.430 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.463 local terms energy: -179.862374 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -40.595 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: 471 Temperature: 1.150000 Total energy: -498.559223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.559223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.818399 (E_RNA) where: Base-Base interactions energy: -346.990 where: short stacking energy: -141.411 Base-Backbone interact. energy: -0.901 local terms energy: -150.927605 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -30.851 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: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -579.911671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.911671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.635875 (E_RNA) where: Base-Base interactions energy: -410.803 where: short stacking energy: -178.240 Base-Backbone interact. energy: 0.567 local terms energy: -170.399906 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -51.302 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: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -362.722214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.722214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.384598 (E_RNA) where: Base-Base interactions energy: -232.296 where: short stacking energy: -101.930 Base-Backbone interact. energy: -1.180 local terms energy: -129.908399 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -449.795695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.795695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.887531 (E_RNA) where: Base-Base interactions energy: -312.787 where: short stacking energy: -129.928 Base-Backbone interact. energy: 1.250 local terms energy: -138.350107 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -28.034 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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -345.303680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.303680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.832676 (E_RNA) where: Base-Base interactions energy: -210.995 where: short stacking energy: -98.743 Base-Backbone interact. energy: 1.510 local terms energy: -136.346943 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -674.099709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.099709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.978665 (E_RNA) where: Base-Base interactions energy: -470.428 where: short stacking energy: -217.135 Base-Backbone interact. energy: -0.270 local terms energy: -204.280958 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -668.375565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.375565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.613987 (E_RNA) where: Base-Base interactions energy: -468.747 where: short stacking energy: -214.842 Base-Backbone interact. energy: 0.408 local terms energy: -200.274764 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -56.866 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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -652.861006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.861006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.652055 (E_RNA) where: Base-Base interactions energy: -456.410 where: short stacking energy: -207.395 Base-Backbone interact. energy: -1.192 local terms energy: -196.050108 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -54.058 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -614.353228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.353228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.994265 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -202.740 Base-Backbone interact. energy: 5.561 local terms energy: -198.289492 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -522.556540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.556540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.680201 (E_RNA) where: Base-Base interactions energy: -358.386 where: short stacking energy: -151.268 Base-Backbone interact. energy: -0.802 local terms energy: -163.492371 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -494.857844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.857844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.008330 (E_RNA) where: Base-Base interactions energy: -318.446 where: short stacking energy: -158.756 Base-Backbone interact. energy: 1.170 local terms energy: -177.732532 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -45.691 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: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -575.785748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.785748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.256878 (E_RNA) where: Base-Base interactions energy: -408.784 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.640 local terms energy: -166.832357 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -44.434 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: 472 Temperature: 1.250000 Total energy: -394.866608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.866608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.985974 (E_RNA) where: Base-Base interactions energy: -238.936 where: short stacking energy: -122.556 Base-Backbone interact. energy: -1.342 local terms energy: -154.708126 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -434.530954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.530954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.276329 (E_RNA) where: Base-Base interactions energy: -276.067 where: short stacking energy: -130.312 Base-Backbone interact. energy: 2.355 local terms energy: -161.564020 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -32.871 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: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -344.144223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.144223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.324232 (E_RNA) where: Base-Base interactions energy: -203.881 where: short stacking energy: -94.694 Base-Backbone interact. energy: -1.937 local terms energy: -141.505734 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -678.022565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.022565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.537897 (E_RNA) where: Base-Base interactions energy: -463.396 where: short stacking energy: -203.807 Base-Backbone interact. energy: 1.503 local terms energy: -216.644835 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -55.953 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -665.876991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.876991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.148171 (E_RNA) where: Base-Base interactions energy: -457.560 where: short stacking energy: -198.406 Base-Backbone interact. energy: -1.158 local terms energy: -207.430899 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -647.916294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.916294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.209244 (E_RNA) where: Base-Base interactions energy: -454.063 where: short stacking energy: -201.145 Base-Backbone interact. energy: -0.218 local terms energy: -193.928336 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -615.180014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.180014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.789836 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -195.128 Base-Backbone interact. energy: 4.492 local terms energy: -193.101871 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 10.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -542.747485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.747485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.109962 (E_RNA) where: Base-Base interactions energy: -380.693 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.670 local terms energy: -161.747179 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -581.802250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.802250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.264971 (E_RNA) where: Base-Base interactions energy: -401.940 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.691 local terms energy: -179.634105 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -464.496825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.496825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.636063 (E_RNA) where: Base-Base interactions energy: -292.430 where: short stacking energy: -136.856 Base-Backbone interact. energy: -0.294 local terms energy: -171.912135 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -39.978 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: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -425.988016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.988016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.196579 (E_RNA) where: Base-Base interactions energy: -294.717 where: short stacking energy: -128.814 Base-Backbone interact. energy: -1.100 local terms energy: -130.379346 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -347.728292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.728292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.851012 (E_RNA) where: Base-Base interactions energy: -216.046 where: short stacking energy: -95.715 Base-Backbone interact. energy: -0.503 local terms energy: -132.301552 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -13.063 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: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -368.384846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.384846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.719990 (E_RNA) where: Base-Base interactions energy: -238.418 where: short stacking energy: -106.099 Base-Backbone interact. energy: 7.042 local terms energy: -137.343694 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -21.744 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: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -681.639533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.639533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.900411 (E_RNA) where: Base-Base interactions energy: -467.358 where: short stacking energy: -215.706 Base-Backbone interact. energy: -1.708 local terms energy: -212.834100 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -651.427232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.427232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.500799 (E_RNA) where: Base-Base interactions energy: -452.914 where: short stacking energy: -201.226 Base-Backbone interact. energy: -1.062 local terms energy: -197.524367 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -52.457 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: 474 Temperature: 1.000000 Total energy: -647.461726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.461726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.681737 (E_RNA) where: Base-Base interactions energy: -444.071 where: short stacking energy: -206.024 Base-Backbone interact. energy: -0.367 local terms energy: -203.243478 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -56.575 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: 474 Temperature: 1.050000 Total energy: -605.368881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.368881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.762826 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -188.822 Base-Backbone interact. energy: -0.285 local terms energy: -188.263946 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -56.138 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: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -602.013031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.013031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.353796 (E_RNA) where: Base-Base interactions energy: -441.142 where: short stacking energy: -181.048 Base-Backbone interact. energy: -0.174 local terms energy: -161.037740 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -533.817043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.817043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.262991 (E_RNA) where: Base-Base interactions energy: -353.918 where: short stacking energy: -142.216 Base-Backbone interact. energy: -0.603 local terms energy: -179.742258 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -451.000271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.000271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.207943 (E_RNA) where: Base-Base interactions energy: -312.388 where: short stacking energy: -132.077 Base-Backbone interact. energy: 0.069 local terms energy: -138.889183 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -422.996710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.996710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.171029 (E_RNA) where: Base-Base interactions energy: -257.409 where: short stacking energy: -126.409 Base-Backbone interact. energy: -0.197 local terms energy: -165.564462 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -375.713427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.713427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.121000 (E_RNA) where: Base-Base interactions energy: -226.741 where: short stacking energy: -100.819 Base-Backbone interact. energy: -0.900 local terms energy: -148.480183 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -323.377814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.377814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.998119 (E_RNA) where: Base-Base interactions energy: -195.308 where: short stacking energy: -93.773 Base-Backbone interact. energy: -0.838 local terms energy: -127.852019 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -678.370706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.370706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.560674 (E_RNA) where: Base-Base interactions energy: -465.232 where: short stacking energy: -216.456 Base-Backbone interact. energy: 1.418 local terms energy: -214.746909 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -55.452 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: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -645.410485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.410485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.572534 (E_RNA) where: Base-Base interactions energy: -460.221 where: short stacking energy: -200.587 Base-Backbone interact. energy: -0.956 local terms energy: -184.395313 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -54.567 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: 475 Temperature: 1.000000 Total energy: -626.990797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.990797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.558866 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -194.810 Base-Backbone interact. energy: -0.638 local terms energy: -199.170647 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -53.358 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: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -624.585269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.585269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.228407 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -172.169 Base-Backbone interact. energy: 0.156 local terms energy: -186.018009 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -613.104422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.104422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.279017 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -181.718 Base-Backbone interact. energy: -0.631 local terms energy: -193.576514 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -56.124 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: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -524.571516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.571516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.677932 (E_RNA) where: Base-Base interactions energy: -347.195 where: short stacking energy: -152.105 Base-Backbone interact. energy: -1.125 local terms energy: -176.357243 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -42.417 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: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -471.431701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.431701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.461360 (E_RNA) where: Base-Base interactions energy: -319.349 where: short stacking energy: -135.408 Base-Backbone interact. energy: -0.132 local terms energy: -151.980448 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -405.877551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.877551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.915793 (E_RNA) where: Base-Base interactions energy: -252.697 where: short stacking energy: -119.388 Base-Backbone interact. energy: -0.621 local terms energy: -152.597751 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -378.406414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.406414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.428225 (E_RNA) where: Base-Base interactions energy: -249.130 where: short stacking energy: -103.841 Base-Backbone interact. energy: 0.354 local terms energy: -129.651728 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -17.076 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: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -335.165926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.165926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.243981 (E_RNA) where: Base-Base interactions energy: -192.839 where: short stacking energy: -99.841 Base-Backbone interact. energy: -0.135 local terms energy: -142.270782 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -679.854328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.854328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.511076 (E_RNA) where: Base-Base interactions energy: -472.051 where: short stacking energy: -209.863 Base-Backbone interact. energy: -0.155 local terms energy: -208.305274 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -54.351 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: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -639.640819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.640819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.883318 (E_RNA) where: Base-Base interactions energy: -439.335 where: short stacking energy: -199.324 Base-Backbone interact. energy: -0.780 local terms energy: -199.768282 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -639.587789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.587789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.973767 (E_RNA) where: Base-Base interactions energy: -425.644 where: short stacking energy: -192.187 Base-Backbone interact. energy: -1.778 local terms energy: -212.552003 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -611.100569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.100569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.451251 (E_RNA) where: Base-Base interactions energy: -426.511 where: short stacking energy: -174.530 Base-Backbone interact. energy: 2.715 local terms energy: -187.655170 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -588.980745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.600882 (E_RNA) where: Base-Base interactions energy: -409.819 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.460 local terms energy: -187.322110 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -43.660 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: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -523.032670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.032670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.060195 (E_RNA) where: Base-Base interactions energy: -352.728 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.936 local terms energy: -169.395608 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -44.883 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: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -476.609035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.609035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.073548 (E_RNA) where: Base-Base interactions energy: -324.512 where: short stacking energy: -134.716 Base-Backbone interact. energy: -0.562 local terms energy: -151.999867 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -29.491 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: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -408.133366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.133366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.143125 (E_RNA) where: Base-Base interactions energy: -256.685 where: short stacking energy: -121.869 Base-Backbone interact. energy: -0.552 local terms energy: -150.906322 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -32.101 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: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -378.619928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.619928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.055437 (E_RNA) where: Base-Base interactions energy: -244.263 where: short stacking energy: -115.126 Base-Backbone interact. energy: -1.040 local terms energy: -133.752187 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -376.226431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.226431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.468862 (E_RNA) where: Base-Base interactions energy: -246.642 where: short stacking energy: -108.317 Base-Backbone interact. energy: 0.433 local terms energy: -130.259921 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -13.834 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: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -672.938723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.938723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.332003 (E_RNA) where: Base-Base interactions energy: -460.572 where: short stacking energy: -201.798 Base-Backbone interact. energy: 1.014 local terms energy: -213.774218 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -53.677 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: 477 Temperature: 0.950000 Total energy: -634.381181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.381181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.483682 (E_RNA) where: Base-Base interactions energy: -429.896 where: short stacking energy: -198.349 Base-Backbone interact. energy: -1.557 local terms energy: -203.030722 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -626.072561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.072561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.416298 (E_RNA) where: Base-Base interactions energy: -424.621 where: short stacking energy: -192.206 Base-Backbone interact. energy: -0.344 local terms energy: -201.451063 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -612.271286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.271286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.302181 (E_RNA) where: Base-Base interactions energy: -441.794 where: short stacking energy: -196.820 Base-Backbone interact. energy: -0.092 local terms energy: -181.416141 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 11.031 (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: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -595.246190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.355763 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -174.941 Base-Backbone interact. energy: -0.484 local terms energy: -185.502901 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -43.477 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: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -509.867458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.867458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.427082 (E_RNA) where: Base-Base interactions energy: -357.508 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.798 local terms energy: -152.121054 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -34.323 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: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -482.974588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.974588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.777750 (E_RNA) where: Base-Base interactions energy: -314.633 where: short stacking energy: -131.097 Base-Backbone interact. energy: -1.129 local terms energy: -168.016620 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -352.910531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.910531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.104367 (E_RNA) where: Base-Base interactions energy: -211.643 where: short stacking energy: -93.608 Base-Backbone interact. energy: -0.171 local terms energy: -141.290486 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -15.194 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: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -378.592174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.592174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.633212 (E_RNA) where: Base-Base interactions energy: -243.623 where: short stacking energy: -105.319 Base-Backbone interact. energy: 0.804 local terms energy: -135.813625 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -18.534 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: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -370.621355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.621355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.855552 (E_RNA) where: Base-Base interactions energy: -239.350 where: short stacking energy: -101.390 Base-Backbone interact. energy: -0.350 local terms energy: -131.155712 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -651.100200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.100200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.233171 (E_RNA) where: Base-Base interactions energy: -445.849 where: short stacking energy: -197.822 Base-Backbone interact. energy: -1.212 local terms energy: -204.171872 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -651.542925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.542925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.889019 (E_RNA) where: Base-Base interactions energy: -448.073 where: short stacking energy: -186.334 Base-Backbone interact. energy: 0.584 local terms energy: -204.400795 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -623.332685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.332685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.737872 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -197.194 Base-Backbone interact. energy: -0.548 local terms energy: -196.730899 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -614.505550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.505550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.416374 (E_RNA) where: Base-Base interactions energy: -438.874 where: short stacking energy: -198.177 Base-Backbone interact. energy: -0.372 local terms energy: -186.170506 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 10.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -615.075950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.075950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.446491 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -178.435 Base-Backbone interact. energy: -0.392 local terms energy: -176.846033 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -45.290 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: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -494.529414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.529414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.574467 (E_RNA) where: Base-Base interactions energy: -340.863 where: short stacking energy: -137.992 Base-Backbone interact. energy: -1.796 local terms energy: -151.916029 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -389.107139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.107139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.270117 (E_RNA) where: Base-Base interactions energy: -240.173 where: short stacking energy: -122.557 Base-Backbone interact. energy: 0.869 local terms energy: -149.966467 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -29.130 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: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -433.481284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.481284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.118623 (E_RNA) where: Base-Base interactions energy: -287.206 where: short stacking energy: -128.895 Base-Backbone interact. energy: 0.833 local terms energy: -147.746012 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -337.870902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.870902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.040034 (E_RNA) where: Base-Base interactions energy: -195.662 where: short stacking energy: -85.740 Base-Backbone interact. energy: -0.607 local terms energy: -141.770862 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -12.393 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: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -376.772601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.772601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.254571 (E_RNA) where: Base-Base interactions energy: -221.275 where: short stacking energy: -90.211 Base-Backbone interact. energy: -0.670 local terms energy: -155.310097 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -21.692 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: 479 Temperature: 0.900000 Total energy: -655.860567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.860567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.306272 (E_RNA) where: Base-Base interactions energy: -460.596 where: short stacking energy: -201.676 Base-Backbone interact. energy: 1.529 local terms energy: -197.239959 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -56.779 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -636.436693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.436693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.597864 (E_RNA) where: Base-Base interactions energy: -437.536 where: short stacking energy: -199.724 Base-Backbone interact. energy: -1.117 local terms energy: -197.944779 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -641.747267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.747267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.132744 (E_RNA) where: Base-Base interactions energy: -443.088 where: short stacking energy: -197.348 Base-Backbone interact. energy: -0.928 local terms energy: -198.117050 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -54.547 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -615.907298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.907298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.744035 (E_RNA) where: Base-Base interactions energy: -423.241 where: short stacking energy: -194.365 Base-Backbone interact. energy: -0.169 local terms energy: -202.334262 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 9.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -584.219627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.219627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.274908 (E_RNA) where: Base-Base interactions energy: -395.079 where: short stacking energy: -162.655 Base-Backbone interact. energy: -1.066 local terms energy: -188.130170 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -40.274 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: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -494.445640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.445640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.474198 (E_RNA) where: Base-Base interactions energy: -326.106 where: short stacking energy: -145.177 Base-Backbone interact. energy: 0.804 local terms energy: -169.172541 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -389.763978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.763978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.955786 (E_RNA) where: Base-Base interactions energy: -233.208 where: short stacking energy: -117.388 Base-Backbone interact. energy: -0.876 local terms energy: -155.871532 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -26.105 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: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -461.012614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.012614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.120028 (E_RNA) where: Base-Base interactions energy: -305.603 where: short stacking energy: -120.121 Base-Backbone interact. energy: -1.663 local terms energy: -153.853669 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -26.665 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: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -416.091661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.091661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.271032 (E_RNA) where: Base-Base interactions energy: -273.450 where: short stacking energy: -107.500 Base-Backbone interact. energy: -0.727 local terms energy: -142.094379 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -16.916 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: 479 Temperature: 1.350000 Total energy: -375.418398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.418398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.745603 (E_RNA) where: Base-Base interactions energy: -225.410 where: short stacking energy: -98.408 Base-Backbone interact. energy: 0.149 local terms energy: -150.484444 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -16.560 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: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -662.939027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.939027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.665926 (E_RNA) where: Base-Base interactions energy: -461.386 where: short stacking energy: -205.900 Base-Backbone interact. energy: 0.081 local terms energy: -202.360575 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -649.539110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.539110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.585536 (E_RNA) where: Base-Base interactions energy: -452.840 where: short stacking energy: -200.817 Base-Backbone interact. energy: -1.369 local terms energy: -195.377227 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -53.892 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -661.782216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.782216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.482731 (E_RNA) where: Base-Base interactions energy: -453.628 where: short stacking energy: -201.242 Base-Backbone interact. energy: -0.946 local terms energy: -207.909065 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -619.619234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.619234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.533010 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -189.874 Base-Backbone interact. energy: -0.528 local terms energy: -195.033299 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 10.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -586.502880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.502880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.502880 (E_RNA) where: Base-Base interactions energy: -415.666 where: short stacking energy: -175.389 Base-Backbone interact. energy: -0.602 local terms energy: -170.234728 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -506.204149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.204149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.345985 (E_RNA) where: Base-Base interactions energy: -356.729 where: short stacking energy: -146.291 Base-Backbone interact. energy: 4.052 local terms energy: -153.668657 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -30.959 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: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -496.370265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.370265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.372148 (E_RNA) where: Base-Base interactions energy: -321.478 where: short stacking energy: -154.831 Base-Backbone interact. energy: -1.303 local terms energy: -173.591069 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -35.483 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: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -365.092544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.092544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.203379 (E_RNA) where: Base-Base interactions energy: -224.392 where: short stacking energy: -113.588 Base-Backbone interact. energy: -0.457 local terms energy: -140.355213 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -426.243775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.243775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.639133 (E_RNA) where: Base-Base interactions energy: -281.255 where: short stacking energy: -110.329 Base-Backbone interact. energy: -0.425 local terms energy: -144.958955 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -18.732 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: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -365.065024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.065024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.333920 (E_RNA) where: Base-Base interactions energy: -239.928 where: short stacking energy: -100.949 Base-Backbone interact. energy: -0.597 local terms energy: -124.809459 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -675.630475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.630475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.760105 (E_RNA) where: Base-Base interactions energy: -455.873 where: short stacking energy: -205.451 Base-Backbone interact. energy: -0.650 local terms energy: -219.236621 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -54.804 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -671.788816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.788816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.273447 (E_RNA) where: Base-Base interactions energy: -457.967 where: short stacking energy: -216.318 Base-Backbone interact. energy: 1.006 local terms energy: -215.312075 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -639.090421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.090421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.444779 (E_RNA) where: Base-Base interactions energy: -441.658 where: short stacking energy: -200.452 Base-Backbone interact. energy: -0.716 local terms energy: -197.070746 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -623.185001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.185001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.717651 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -194.831 Base-Backbone interact. energy: -0.056 local terms energy: -200.971424 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -589.621090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.621090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.098400 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -163.552 Base-Backbone interact. energy: -1.226 local terms energy: -183.992731 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -42.781 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: 481 Temperature: 1.150000 Total energy: -513.277749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.277749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.293432 (E_RNA) where: Base-Base interactions energy: -350.255 where: short stacking energy: -151.718 Base-Backbone interact. energy: 2.298 local terms energy: -165.336218 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -450.436936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.436936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.863861 (E_RNA) where: Base-Base interactions energy: -315.363 where: short stacking energy: -116.405 Base-Backbone interact. energy: 1.481 local terms energy: -136.981744 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -445.614201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.614201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.643663 (E_RNA) where: Base-Base interactions energy: -301.773 where: short stacking energy: -130.734 Base-Backbone interact. energy: 0.361 local terms energy: -144.231805 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -20.384 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: 481 Temperature: 1.300000 Total energy: -347.260214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.260214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.326847 (E_RNA) where: Base-Base interactions energy: -218.257 where: short stacking energy: -101.948 Base-Backbone interact. energy: -2.332 local terms energy: -126.737842 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -14.575 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: 481 Temperature: 1.350000 Total energy: -358.814790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.814790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.000739 (E_RNA) where: Base-Base interactions energy: -204.329 where: short stacking energy: -82.652 Base-Backbone interact. energy: -1.248 local terms energy: -153.423544 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -23.814 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: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -671.516803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.516803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.056581 (E_RNA) where: Base-Base interactions energy: -470.593 where: short stacking energy: -205.409 Base-Backbone interact. energy: -1.226 local terms energy: -200.237438 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -52.031 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: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -647.309735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.309735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.777876 (E_RNA) where: Base-Base interactions energy: -442.880 where: short stacking energy: -204.808 Base-Backbone interact. energy: -0.619 local terms energy: -204.278463 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -54.878 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: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -636.445433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.445433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.336736 (E_RNA) where: Base-Base interactions energy: -449.836 where: short stacking energy: -204.939 Base-Backbone interact. energy: -1.707 local terms energy: -194.793842 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 9.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -611.436594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.436594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.465650 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -197.891 Base-Backbone interact. energy: -1.004 local terms energy: -187.944587 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -54.128 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: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -591.692052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.692052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.723273 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -169.000 Base-Backbone interact. energy: -1.160 local terms energy: -172.313538 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -45.563 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: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -488.905246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.905246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.527905 (E_RNA) where: Base-Base interactions energy: -319.338 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.496 local terms energy: -169.693744 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -499.964834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.964834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.508954 (E_RNA) where: Base-Base interactions energy: -352.339 where: short stacking energy: -141.337 Base-Backbone interact. energy: 0.331 local terms energy: -148.500701 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -391.455395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.455395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.331841 (E_RNA) where: Base-Base interactions energy: -253.943 where: short stacking energy: -115.929 Base-Backbone interact. energy: -1.233 local terms energy: -139.155273 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -387.888807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.888807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.416795 (E_RNA) where: Base-Base interactions energy: -228.595 where: short stacking energy: -119.330 Base-Backbone interact. energy: -1.282 local terms energy: -158.539378 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -26.349 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: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -338.574484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.574484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.802066 (E_RNA) where: Base-Base interactions energy: -196.754 where: short stacking energy: -85.426 Base-Backbone interact. energy: 0.968 local terms energy: -143.016549 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -685.036737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.036737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.107014 (E_RNA) where: Base-Base interactions energy: -473.785 where: short stacking energy: -218.139 Base-Backbone interact. energy: 0.014 local terms energy: -211.335992 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -59.131 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -646.136096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.136096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.473774 (E_RNA) where: Base-Base interactions energy: -444.008 where: short stacking energy: -204.070 Base-Backbone interact. energy: -0.061 local terms energy: -212.405189 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 10.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -638.086262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.086262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.160107 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -189.946 Base-Backbone interact. energy: -0.592 local terms energy: -217.187330 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -53.841 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: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -626.771219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.771219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.022904 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -193.382 Base-Backbone interact. energy: 4.409 local terms energy: -194.711944 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -55.271 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -604.922362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.922362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.332196 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.553 local terms energy: -185.432635 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -508.010391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.010391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.498436 (E_RNA) where: Base-Base interactions energy: -333.140 where: short stacking energy: -128.869 Base-Backbone interact. energy: -2.388 local terms energy: -172.970338 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -485.434302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.434302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.346961 (E_RNA) where: Base-Base interactions energy: -322.737 where: short stacking energy: -129.447 Base-Backbone interact. energy: -1.024 local terms energy: -162.586297 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -413.717722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.717722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.107137 (E_RNA) where: Base-Base interactions energy: -285.744 where: short stacking energy: -128.029 Base-Backbone interact. energy: 1.856 local terms energy: -130.218900 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -359.162768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.162768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.474718 (E_RNA) where: Base-Base interactions energy: -220.475 where: short stacking energy: -108.188 Base-Backbone interact. energy: -1.200 local terms energy: -137.799325 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -21.920 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: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -315.181307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.181307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.265850 (E_RNA) where: Base-Base interactions energy: -186.041 where: short stacking energy: -83.314 Base-Backbone interact. energy: -0.569 local terms energy: -128.655693 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -10.797 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: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -666.278305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.278305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.631116 (E_RNA) where: Base-Base interactions energy: -460.077 where: short stacking energy: -207.562 Base-Backbone interact. energy: -0.725 local terms energy: -205.829693 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -54.751 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: 484 Temperature: 0.950000 Total energy: -630.545650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.545650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.831557 (E_RNA) where: Base-Base interactions energy: -438.199 where: short stacking energy: -208.037 Base-Backbone interact. energy: -0.617 local terms energy: -202.014808 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -54.391 Dist. restrs. and SS energy: 10.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -630.694467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.694467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.948960 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -199.203 Base-Backbone interact. energy: 1.096 local terms energy: -197.352827 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -52.740 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -618.211319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.211319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.738314 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -187.754 Base-Backbone interact. energy: -1.041 local terms energy: -195.040805 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -600.306052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.306052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.645641 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -174.310 Base-Backbone interact. energy: -1.259 local terms energy: -168.333534 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -477.247723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.247723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.674460 (E_RNA) where: Base-Base interactions energy: -319.338 where: short stacking energy: -140.118 Base-Backbone interact. energy: 4.963 local terms energy: -163.300013 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -35.359 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: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -487.592741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.592741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.869851 (E_RNA) where: Base-Base interactions energy: -333.938 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.810 local terms energy: -153.122093 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -34.971 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: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -406.911365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.911365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.205222 (E_RNA) where: Base-Base interactions energy: -272.956 where: short stacking energy: -119.520 Base-Backbone interact. energy: -1.535 local terms energy: -132.714626 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -354.602027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.602027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.893156 (E_RNA) where: Base-Base interactions energy: -204.327 where: short stacking energy: -87.463 Base-Backbone interact. energy: -0.444 local terms energy: -150.122941 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -17.012 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: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -314.961258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.961258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.400839 (E_RNA) where: Base-Base interactions energy: -199.693 where: short stacking energy: -87.934 Base-Backbone interact. energy: 2.119 local terms energy: -117.827111 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -665.206433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.206433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.658290 (E_RNA) where: Base-Base interactions energy: -457.945 where: short stacking energy: -211.070 Base-Backbone interact. energy: 1.434 local terms energy: -209.147882 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -58.537 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: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -632.349296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.349296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.421089 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -200.436 Base-Backbone interact. energy: -0.853 local terms energy: -199.671954 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -635.473287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.473287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.654328 (E_RNA) where: Base-Base interactions energy: -449.210 where: short stacking energy: -199.228 Base-Backbone interact. energy: 1.345 local terms energy: -198.789474 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: 11.181 (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: 485 Temperature: 1.050000 Total energy: -629.732803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.732803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.935118 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -199.317 Base-Backbone interact. energy: -1.208 local terms energy: -191.541279 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -602.841562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.841562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.990551 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.523 local terms energy: -179.827903 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -40.063 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: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -492.419511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.419511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.948777 (E_RNA) where: Base-Base interactions energy: -340.425 where: short stacking energy: -153.305 Base-Backbone interact. energy: -1.453 local terms energy: -151.070597 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -468.414463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.414463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.415439 (E_RNA) where: Base-Base interactions energy: -313.335 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.826 local terms energy: -154.254397 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -37.272 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: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -412.290672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.290672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.308623 (E_RNA) where: Base-Base interactions energy: -274.686 where: short stacking energy: -118.377 Base-Backbone interact. energy: 0.859 local terms energy: -138.481322 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -23.710 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: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -372.708309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.708309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.850184 (E_RNA) where: Base-Base interactions energy: -225.954 where: short stacking energy: -105.365 Base-Backbone interact. energy: -0.587 local terms energy: -146.309678 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -16.102 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: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -347.327036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.327036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.783079 (E_RNA) where: Base-Base interactions energy: -229.606 where: short stacking energy: -109.198 Base-Backbone interact. energy: -1.009 local terms energy: -117.167878 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -16.366 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: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -677.058527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.058527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.124221 (E_RNA) where: Base-Base interactions energy: -467.315 where: short stacking energy: -210.017 Base-Backbone interact. energy: -0.090 local terms energy: -209.719542 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -51.818 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: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -642.465278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.465278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.641228 (E_RNA) where: Base-Base interactions energy: -437.475 where: short stacking energy: -206.594 Base-Backbone interact. energy: 1.052 local terms energy: -206.218128 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -52.889 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: 486 Temperature: 1.000000 Total energy: -619.380518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.380518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.147558 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -177.270 Base-Backbone interact. energy: -0.180 local terms energy: -202.680059 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -628.846348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.846348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.031333 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -198.762 Base-Backbone interact. energy: -0.822 local terms energy: -201.060063 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -601.065841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.065841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.333577 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -182.721 Base-Backbone interact. energy: 5.200 local terms energy: -181.226655 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -49.136 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: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -494.088900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.088900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.088900 (E_RNA) where: Base-Base interactions energy: -336.140 where: short stacking energy: -153.795 Base-Backbone interact. energy: 1.805 local terms energy: -159.754148 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -433.422757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.422757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.544167 (E_RNA) where: Base-Base interactions energy: -272.615 where: short stacking energy: -133.373 Base-Backbone interact. energy: -0.151 local terms energy: -160.778006 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -445.920567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.920567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.398995 (E_RNA) where: Base-Base interactions energy: -297.168 where: short stacking energy: -124.299 Base-Backbone interact. energy: -0.740 local terms energy: -148.491545 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -363.510907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.510907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.555412 (E_RNA) where: Base-Base interactions energy: -226.820 where: short stacking energy: -111.362 Base-Backbone interact. energy: -0.317 local terms energy: -136.418529 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -15.549 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: 486 Temperature: 1.350000 Total energy: -344.861556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.861556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.249553 (E_RNA) where: Base-Base interactions energy: -220.693 where: short stacking energy: -78.515 Base-Backbone interact. energy: 3.344 local terms energy: -127.900979 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -680.009967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.009967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.401446 (E_RNA) where: Base-Base interactions energy: -466.786 where: short stacking energy: -211.115 Base-Backbone interact. energy: -0.600 local terms energy: -213.016211 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -52.827 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: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -650.161596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.161596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.587893 (E_RNA) where: Base-Base interactions energy: -457.835 where: short stacking energy: -211.217 Base-Backbone interact. energy: -0.926 local terms energy: -200.826370 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: 9.426 (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: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -623.360926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.360926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.551228 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -188.988 Base-Backbone interact. energy: -1.426 local terms energy: -191.948595 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -610.577934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.577934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.856475 (E_RNA) where: Base-Base interactions energy: -425.241 where: short stacking energy: -185.831 Base-Backbone interact. energy: 0.302 local terms energy: -185.917961 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -598.705672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.705672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.705672 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -166.988 Base-Backbone interact. energy: -1.024 local terms energy: -187.127404 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -39.305 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: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -509.264077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.264077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.363765 (E_RNA) where: Base-Base interactions energy: -337.894 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.409 local terms energy: -171.060968 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -450.946012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.946012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.053605 (E_RNA) where: Base-Base interactions energy: -297.547 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.696 local terms energy: -152.810769 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -447.888831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.888831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.350063 (E_RNA) where: Base-Base interactions energy: -306.776 where: short stacking energy: -136.490 Base-Backbone interact. energy: -0.934 local terms energy: -140.640169 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -19.541 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: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -382.256015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.256015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.309475 (E_RNA) where: Base-Base interactions energy: -245.660 where: short stacking energy: -107.201 Base-Backbone interact. energy: -0.370 local terms energy: -136.279591 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -348.164528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.164528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.239465 (E_RNA) where: Base-Base interactions energy: -222.404 where: short stacking energy: -93.928 Base-Backbone interact. energy: -0.490 local terms energy: -125.345497 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -25.049 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: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -680.804155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.804155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.046672 (E_RNA) where: Base-Base interactions energy: -471.492 where: short stacking energy: -217.780 Base-Backbone interact. energy: 0.309 local terms energy: -209.864356 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -53.379 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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -656.066763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.066763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.858952 (E_RNA) where: Base-Base interactions energy: -459.778 where: short stacking energy: -196.123 Base-Backbone interact. energy: -0.653 local terms energy: -205.427991 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -54.689 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. 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: -624.332607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.332607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.039623 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -189.113 Base-Backbone interact. energy: -0.728 local terms energy: -194.438007 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -50.928 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: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -607.613031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.613031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.304553 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -193.158 Base-Backbone interact. energy: -0.358 local terms energy: -188.241375 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -52.019 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: 488 Temperature: 1.100000 Total energy: -611.775724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.775724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.170162 (E_RNA) where: Base-Base interactions energy: -427.846 where: short stacking energy: -180.111 Base-Backbone interact. energy: 0.621 local terms energy: -184.945379 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -500.550349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.550349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.708560 (E_RNA) where: Base-Base interactions energy: -340.367 where: short stacking energy: -148.957 Base-Backbone interact. energy: -0.353 local terms energy: -159.988223 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -36.212 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: 488 Temperature: 1.200000 Total energy: -499.269764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.269764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.651984 (E_RNA) where: Base-Base interactions energy: -342.810 where: short stacking energy: -143.740 Base-Backbone interact. energy: -1.061 local terms energy: -155.780716 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -33.570 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: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -422.406275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.406275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.561652 (E_RNA) where: Base-Base interactions energy: -275.762 where: short stacking energy: -114.688 Base-Backbone interact. energy: -1.039 local terms energy: -145.760760 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -23.838 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: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -368.647674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.647674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.420081 (E_RNA) where: Base-Base interactions energy: -238.125 where: short stacking energy: -100.354 Base-Backbone interact. energy: -0.229 local terms energy: -131.065680 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -18.098 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: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -338.321719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.321719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.990923 (E_RNA) where: Base-Base interactions energy: -199.234 where: short stacking energy: -105.532 Base-Backbone interact. energy: 1.835 local terms energy: -141.591927 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -676.503678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.503678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.301881 (E_RNA) where: Base-Base interactions energy: -464.723 where: short stacking energy: -212.770 Base-Backbone interact. energy: -0.446 local terms energy: -212.133088 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -53.531 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -654.917217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.917217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.576039 (E_RNA) where: Base-Base interactions energy: -446.668 where: short stacking energy: -197.663 Base-Backbone interact. energy: -1.062 local terms energy: -217.846695 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -58.345 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: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -635.539555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.539555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.720501 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -200.557 Base-Backbone interact. energy: -1.101 local terms energy: -203.155185 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -51.654 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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -624.955857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.955857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.271551 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -181.836 Base-Backbone interact. energy: -0.131 local terms energy: -190.707768 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -596.633583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.633583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.920354 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -189.434 Base-Backbone interact. energy: -1.197 local terms energy: -193.338171 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.591 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: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -528.124505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.124505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.694407 (E_RNA) where: Base-Base interactions energy: -361.696 where: short stacking energy: -164.696 Base-Backbone interact. energy: -1.934 local terms energy: -165.064381 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -479.208897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.208897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.479856 (E_RNA) where: Base-Base interactions energy: -313.821 where: short stacking energy: -140.951 Base-Backbone interact. energy: -1.684 local terms energy: -163.975450 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -28.708 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: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -417.083714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.083714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.545156 (E_RNA) where: Base-Base interactions energy: -261.155 where: short stacking energy: -113.236 Base-Backbone interact. energy: -1.000 local terms energy: -155.390589 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -22.721 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: 489 Temperature: 1.300000 Total energy: -370.821542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.821542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.252225 (E_RNA) where: Base-Base interactions energy: -233.582 where: short stacking energy: -126.754 Base-Backbone interact. energy: -0.352 local terms energy: -137.317797 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -332.010568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.010568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.320239 (E_RNA) where: Base-Base interactions energy: -214.900 where: short stacking energy: -95.529 Base-Backbone interact. energy: 0.754 local terms energy: -118.174303 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -14.455 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: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -677.807727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.807727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.033756 (E_RNA) where: Base-Base interactions energy: -465.901 where: short stacking energy: -200.150 Base-Backbone interact. energy: -0.955 local terms energy: -211.177710 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -53.845 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: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -650.697683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.697683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.156057 (E_RNA) where: Base-Base interactions energy: -465.162 where: short stacking energy: -212.657 Base-Backbone interact. energy: -1.112 local terms energy: -194.882235 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -54.427 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: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -642.023516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.023516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.384019 (E_RNA) where: Base-Base interactions energy: -454.899 where: short stacking energy: -180.836 Base-Backbone interact. energy: -0.929 local terms energy: -186.555706 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -612.674120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.674120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.798884 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -192.443 Base-Backbone interact. energy: -1.005 local terms energy: -196.812074 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -51.014 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: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -593.253369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.743611 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -178.820 Base-Backbone interact. energy: -0.568 local terms energy: -186.290782 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -524.666160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.666160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.886939 (E_RNA) where: Base-Base interactions energy: -346.700 where: short stacking energy: -162.980 Base-Backbone interact. energy: 1.624 local terms energy: -179.810006 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -44.044 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: 490 Temperature: 1.200000 Total energy: -491.539120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.539120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.900235 (E_RNA) where: Base-Base interactions energy: -333.078 where: short stacking energy: -140.128 Base-Backbone interact. energy: -2.358 local terms energy: -156.464181 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -34.238 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: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -407.028149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.028149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.461147 (E_RNA) where: Base-Base interactions energy: -270.447 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.606 local terms energy: -136.408257 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -21.153 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: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -364.839012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.839012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.251200 (E_RNA) where: Base-Base interactions energy: -239.613 where: short stacking energy: -129.941 Base-Backbone interact. energy: -0.437 local terms energy: -125.201406 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -332.809914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.809914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.982237 (E_RNA) where: Base-Base interactions energy: -206.663 where: short stacking energy: -97.834 Base-Backbone interact. energy: -0.549 local terms energy: -125.770847 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -14.838 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: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -682.601730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.601730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.069778 (E_RNA) where: Base-Base interactions energy: -475.178 where: short stacking energy: -215.765 Base-Backbone interact. energy: -1.738 local terms energy: -206.153505 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -57.446 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: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -651.670673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.670673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.097248 (E_RNA) where: Base-Base interactions energy: -459.239 where: short stacking energy: -208.106 Base-Backbone interact. energy: -0.871 local terms energy: -201.987312 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -61.913 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: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -649.602182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.602182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.619039 (E_RNA) where: Base-Base interactions energy: -458.422 where: short stacking energy: -191.741 Base-Backbone interact. energy: -1.757 local terms energy: -189.440341 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -607.470024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.470024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.536958 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -182.052 Base-Backbone interact. energy: -0.978 local terms energy: -182.365707 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -598.680513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.680513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.972030 (E_RNA) where: Base-Base interactions energy: -414.115 where: short stacking energy: -187.538 Base-Backbone interact. energy: -0.517 local terms energy: -185.339911 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -546.792107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.792107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.498542 (E_RNA) where: Base-Base interactions energy: -376.444 where: short stacking energy: -159.100 Base-Backbone interact. energy: 0.287 local terms energy: -171.341800 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -41.863 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: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -510.655033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.655033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.657579 (E_RNA) where: Base-Base interactions energy: -345.821 where: short stacking energy: -131.955 Base-Backbone interact. energy: -1.739 local terms energy: -163.098243 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -401.383448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.383448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.385115 (E_RNA) where: Base-Base interactions energy: -251.074 where: short stacking energy: -120.156 Base-Backbone interact. energy: -0.936 local terms energy: -149.374806 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -28.914 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: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -352.666621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.666621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.915948 (E_RNA) where: Base-Base interactions energy: -214.225 where: short stacking energy: -104.572 Base-Backbone interact. energy: -0.827 local terms energy: -137.863479 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -20.869 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: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -361.437432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.437432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.958667 (E_RNA) where: Base-Base interactions energy: -271.934 where: short stacking energy: -107.944 Base-Backbone interact. energy: 3.507 local terms energy: -93.532228 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -676.101922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.101922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.444684 (E_RNA) where: Base-Base interactions energy: -464.555 where: short stacking energy: -212.799 Base-Backbone interact. energy: -0.870 local terms energy: -211.019860 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -56.030 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -650.663603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.663603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.493572 (E_RNA) where: Base-Base interactions energy: -458.266 where: short stacking energy: -202.928 Base-Backbone interact. energy: -0.021 local terms energy: -202.206376 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -58.647 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. 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: -606.338467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.338467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.593649 (E_RNA) where: Base-Base interactions energy: -394.506 where: short stacking energy: -181.446 Base-Backbone interact. energy: -0.835 local terms energy: -211.253134 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -50.165 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: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -617.619617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.619617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.804897 (E_RNA) where: Base-Base interactions energy: -439.566 where: short stacking energy: -186.673 Base-Backbone interact. energy: 2.264 local terms energy: -180.502973 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -604.400485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.400485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.906266 (E_RNA) where: Base-Base interactions energy: -421.932 where: short stacking energy: -202.051 Base-Backbone interact. energy: -0.575 local terms energy: -182.399463 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -49.983 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: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -529.975612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.975612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.092856 (E_RNA) where: Base-Base interactions energy: -354.160 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.955 local terms energy: -174.977603 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -44.325 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: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -493.066932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.066932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.082551 (E_RNA) where: Base-Base interactions energy: -329.599 where: short stacking energy: -134.317 Base-Backbone interact. energy: -0.842 local terms energy: -162.640942 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -32.790 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: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -368.708569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.708569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.785030 (E_RNA) where: Base-Base interactions energy: -233.641 where: short stacking energy: -107.401 Base-Backbone interact. energy: 1.874 local terms energy: -137.018278 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -21.483 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: 492 Temperature: 1.300000 Total energy: -402.018817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.018817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.195100 (E_RNA) where: Base-Base interactions energy: -268.796 where: short stacking energy: -118.399 Base-Backbone interact. energy: -0.841 local terms energy: -132.558790 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -343.865295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.865295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.667957 (E_RNA) where: Base-Base interactions energy: -206.070 where: short stacking energy: -92.812 Base-Backbone interact. energy: -1.093 local terms energy: -137.505019 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -674.691134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.691134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.080956 (E_RNA) where: Base-Base interactions energy: -465.470 where: short stacking energy: -210.423 Base-Backbone interact. energy: 0.716 local terms energy: -210.326698 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -652.605152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.605152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.016640 (E_RNA) where: Base-Base interactions energy: -455.950 where: short stacking energy: -197.208 Base-Backbone interact. energy: -0.693 local terms energy: -205.374281 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -56.928 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -630.251331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.251331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.454817 (E_RNA) where: Base-Base interactions energy: -437.948 where: short stacking energy: -193.665 Base-Backbone interact. energy: -0.694 local terms energy: -191.812102 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -53.362 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -614.957842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.957842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.259752 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -182.852 Base-Backbone interact. energy: -0.665 local terms energy: -199.323062 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -613.815927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.815927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.869202 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -187.235 Base-Backbone interact. energy: 0.225 local terms energy: -185.466332 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -500.021562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.021562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.149694 (E_RNA) where: Base-Base interactions energy: -325.168 where: short stacking energy: -141.421 Base-Backbone interact. energy: -0.749 local terms energy: -174.232175 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -33.893 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: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -510.431654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.431654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.856570 (E_RNA) where: Base-Base interactions energy: -372.840 where: short stacking energy: -145.515 Base-Backbone interact. energy: 5.397 local terms energy: -143.413705 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -423.724566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.724566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.841294 (E_RNA) where: Base-Base interactions energy: -282.399 where: short stacking energy: -129.437 Base-Backbone interact. energy: -0.259 local terms energy: -141.183258 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -25.453 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: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -387.049262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.049262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.049262 (E_RNA) where: Base-Base interactions energy: -247.408 where: short stacking energy: -115.925 Base-Backbone interact. energy: -1.400 local terms energy: -138.241308 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -24.719 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: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -339.421274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.421274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.157672 (E_RNA) where: Base-Base interactions energy: -204.450 where: short stacking energy: -87.755 Base-Backbone interact. energy: 0.497 local terms energy: -136.205392 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -662.013241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.013241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.509848 (E_RNA) where: Base-Base interactions energy: -461.062 where: short stacking energy: -206.966 Base-Backbone interact. energy: -0.823 local terms energy: -209.624052 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 9.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -645.631821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.631821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.526820 (E_RNA) where: Base-Base interactions energy: -451.691 where: short stacking energy: -198.820 Base-Backbone interact. energy: 2.203 local terms energy: -197.038703 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -639.333512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.333512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.425246 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -198.608 Base-Backbone interact. energy: -0.544 local terms energy: -202.912516 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -57.249 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -612.646513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.646513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.721879 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -185.595 Base-Backbone interact. energy: -0.294 local terms energy: -192.219829 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -618.381316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.381316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.446509 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.744 local terms energy: -193.985102 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -48.384 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: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -507.941989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.941989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.660315 (E_RNA) where: Base-Base interactions energy: -343.848 where: short stacking energy: -145.919 Base-Backbone interact. energy: -1.558 local terms energy: -163.254761 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -33.942 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: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -523.213303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.213303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.357703 (E_RNA) where: Base-Base interactions energy: -338.537 where: short stacking energy: -139.223 Base-Backbone interact. energy: 0.090 local terms energy: -184.910143 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -40.536 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: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -430.042989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.042989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.044802 (E_RNA) where: Base-Base interactions energy: -275.155 where: short stacking energy: -126.599 Base-Backbone interact. energy: -0.480 local terms energy: -154.409769 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -26.730 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: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -382.021188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.021188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.157625 (E_RNA) where: Base-Base interactions energy: -249.929 where: short stacking energy: -107.351 Base-Backbone interact. energy: -0.579 local terms energy: -131.649785 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -322.036383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.036383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.225921 (E_RNA) where: Base-Base interactions energy: -194.492 where: short stacking energy: -100.921 Base-Backbone interact. energy: 2.051 local terms energy: -129.784873 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -17.470 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: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -663.082225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.082225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.029408 (E_RNA) where: Base-Base interactions energy: -465.465 where: short stacking energy: -205.263 Base-Backbone interact. energy: -0.775 local terms energy: -206.789481 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 9.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -649.417035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.417035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.666463 (E_RNA) where: Base-Base interactions energy: -449.136 where: short stacking energy: -205.202 Base-Backbone interact. energy: -0.462 local terms energy: -200.068244 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -655.599869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.599869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.728510 (E_RNA) where: Base-Base interactions energy: -449.048 where: short stacking energy: -205.249 Base-Backbone interact. energy: -1.488 local terms energy: -205.192616 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -58.879 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -633.416877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.416877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.436778 (E_RNA) where: Base-Base interactions energy: -443.928 where: short stacking energy: -195.194 Base-Backbone interact. energy: -0.110 local terms energy: -189.398808 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -610.783411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.783411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.618337 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -192.308 Base-Backbone interact. energy: -1.044 local terms energy: -190.224746 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -516.225253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.225253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.504318 (E_RNA) where: Base-Base interactions energy: -355.929 where: short stacking energy: -153.029 Base-Backbone interact. energy: 2.511 local terms energy: -163.086765 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -38.576 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: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -489.301551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.301551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.603558 (E_RNA) where: Base-Base interactions energy: -345.867 where: short stacking energy: -143.180 Base-Backbone interact. energy: -0.604 local terms energy: -143.131990 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -443.013045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.013045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.519061 (E_RNA) where: Base-Base interactions energy: -288.101 where: short stacking energy: -127.829 Base-Backbone interact. energy: -0.668 local terms energy: -154.749784 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -405.313218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.313218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.618894 (E_RNA) where: Base-Base interactions energy: -249.325 where: short stacking energy: -120.743 Base-Backbone interact. energy: -0.328 local terms energy: -155.965519 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -33.759 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: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -331.145150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.145150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.606532 (E_RNA) where: Base-Base interactions energy: -191.363 where: short stacking energy: -89.131 Base-Backbone interact. energy: -0.883 local terms energy: -139.360138 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -665.426490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.426490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.733314 (E_RNA) where: Base-Base interactions energy: -452.164 where: short stacking energy: -205.574 Base-Backbone interact. energy: 0.335 local terms energy: -213.903682 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -54.566 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: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -661.844876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.844876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.211208 (E_RNA) where: Base-Base interactions energy: -457.816 where: short stacking energy: -202.921 Base-Backbone interact. energy: 2.754 local terms energy: -217.149113 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 10.366 (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: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -635.571653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.571653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.749244 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -189.162 Base-Backbone interact. energy: -1.090 local terms energy: -209.884437 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -53.477 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -617.516965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.516965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.630793 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -176.244 Base-Backbone interact. energy: -0.134 local terms energy: -185.336017 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -43.708 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: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -586.819357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.461371 (E_RNA) where: Base-Base interactions energy: -397.666 where: short stacking energy: -179.670 Base-Backbone interact. energy: -0.793 local terms energy: -189.002602 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -533.695737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.695737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.175014 (E_RNA) where: Base-Base interactions energy: -358.304 where: short stacking energy: -171.315 Base-Backbone interact. energy: 0.698 local terms energy: -176.569299 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -457.325346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.325346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.410588 (E_RNA) where: Base-Base interactions energy: -313.847 where: short stacking energy: -122.276 Base-Backbone interact. energy: 0.104 local terms energy: -143.667283 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -455.120022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.120022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.215601 (E_RNA) where: Base-Base interactions energy: -304.622 where: short stacking energy: -115.080 Base-Backbone interact. energy: -0.480 local terms energy: -150.113945 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -413.448998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.448998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.968806 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.170 local terms energy: -148.701889 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -33.745 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: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -358.080469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.080469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.228604 (E_RNA) where: Base-Base interactions energy: -232.633 where: short stacking energy: -117.414 Base-Backbone interact. energy: 0.086 local terms energy: -125.681669 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -674.954336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.954336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.881642 (E_RNA) where: Base-Base interactions energy: -472.422 where: short stacking energy: -220.551 Base-Backbone interact. energy: -1.382 local terms energy: -202.077035 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -656.390827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.390827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.402171 (E_RNA) where: Base-Base interactions energy: -464.486 where: short stacking energy: -204.755 Base-Backbone interact. energy: -1.229 local terms energy: -200.686673 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -52.205 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: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -642.992617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.992617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.349341 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -197.078 Base-Backbone interact. energy: -0.249 local terms energy: -205.490292 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -59.669 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -626.066991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.066991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.304392 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -189.824 Base-Backbone interact. energy: 0.477 local terms energy: -194.694610 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -50.403 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: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -613.967355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.967355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.197598 (E_RNA) where: Base-Base interactions energy: -440.348 where: short stacking energy: -181.221 Base-Backbone interact. energy: 1.616 local terms energy: -175.465942 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -510.796284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.796284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.178352 (E_RNA) where: Base-Base interactions energy: -351.915 where: short stacking energy: -147.814 Base-Backbone interact. energy: 0.497 local terms energy: -159.760275 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -459.554712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.554712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.746411 (E_RNA) where: Base-Base interactions energy: -303.134 where: short stacking energy: -124.408 Base-Backbone interact. energy: -0.611 local terms energy: -156.001422 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -21.870 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: 497 Temperature: 1.250000 Total energy: -416.366129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.366129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.783049 (E_RNA) where: Base-Base interactions energy: -254.608 where: short stacking energy: -126.084 Base-Backbone interact. energy: -0.405 local terms energy: -161.770464 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -28.168 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: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -347.022370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.022370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.061000 (E_RNA) where: Base-Base interactions energy: -210.643 where: short stacking energy: -93.956 Base-Backbone interact. energy: 0.438 local terms energy: -136.856599 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -16.568 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: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -350.218057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.218057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.295853 (E_RNA) where: Base-Base interactions energy: -217.561 where: short stacking energy: -91.933 Base-Backbone interact. energy: -0.577 local terms energy: -132.157699 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -669.410800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.410800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.301634 (E_RNA) where: Base-Base interactions energy: -473.852 where: short stacking energy: -202.801 Base-Backbone interact. energy: -0.771 local terms energy: -203.679045 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -57.797 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: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -669.673028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.673028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.985544 (E_RNA) where: Base-Base interactions energy: -466.342 where: short stacking energy: -208.924 Base-Backbone interact. energy: -1.451 local terms energy: -202.192708 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -54.671 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -642.671880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.671880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.009764 (E_RNA) where: Base-Base interactions energy: -440.749 where: short stacking energy: -199.292 Base-Backbone interact. energy: -0.398 local terms energy: -201.863185 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -636.691088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.691088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.900887 (E_RNA) where: Base-Base interactions energy: -432.333 where: short stacking energy: -198.691 Base-Backbone interact. energy: 0.678 local terms energy: -205.246243 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -53.196 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: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -611.337981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.337981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.920703 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -188.440 Base-Backbone interact. energy: -0.811 local terms energy: -197.273680 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.974 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: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -497.618059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.618059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.812440 (E_RNA) where: Base-Base interactions energy: -332.011 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.296 local terms energy: -165.504738 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -504.197522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.197522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.537309 (E_RNA) where: Base-Base interactions energy: -319.321 where: short stacking energy: -146.468 Base-Backbone interact. energy: -1.076 local terms energy: -184.139860 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -41.937 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: 498 Temperature: 1.250000 Total energy: -381.085334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.085334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.171716 (E_RNA) where: Base-Base interactions energy: -229.992 where: short stacking energy: -110.346 Base-Backbone interact. energy: -0.594 local terms energy: -150.585083 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -352.458421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.458421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.504365 (E_RNA) where: Base-Base interactions energy: -202.176 where: short stacking energy: -100.023 Base-Backbone interact. energy: -0.664 local terms energy: -149.664091 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -16.150 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: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -379.952708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.952708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.013363 (E_RNA) where: Base-Base interactions energy: -252.016 where: short stacking energy: -98.302 Base-Backbone interact. energy: -0.703 local terms energy: -127.293912 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -670.382889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.382889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.784195 (E_RNA) where: Base-Base interactions energy: -459.263 where: short stacking energy: -209.480 Base-Backbone interact. energy: -1.001 local terms energy: -219.520350 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -60.982 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: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -660.421134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.421134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.855984 (E_RNA) where: Base-Base interactions energy: -455.342 where: short stacking energy: -200.810 Base-Backbone interact. energy: -1.090 local terms energy: -204.424613 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -646.872201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.872201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.088243 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -196.179 Base-Backbone interact. energy: -1.365 local terms energy: -207.532976 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -52.570 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: 499 Temperature: 1.050000 Total energy: -622.562424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.562424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.804083 (E_RNA) where: Base-Base interactions energy: -435.485 where: short stacking energy: -197.599 Base-Backbone interact. energy: -1.485 local terms energy: -185.833202 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -584.845268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243358 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.727 local terms energy: -181.871240 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -517.473109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.473109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.078026 (E_RNA) where: Base-Base interactions energy: -355.280 where: short stacking energy: -153.376 Base-Backbone interact. energy: -1.122 local terms energy: -161.676055 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -466.254697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.254697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.260291 (E_RNA) where: Base-Base interactions energy: -308.724 where: short stacking energy: -127.017 Base-Backbone interact. energy: -0.584 local terms energy: -156.952835 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -30.634 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: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -389.168266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.168266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.460949 (E_RNA) where: Base-Base interactions energy: -236.771 where: short stacking energy: -119.495 Base-Backbone interact. energy: -0.313 local terms energy: -152.376492 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -25.245 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -348.723569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.723569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.035341 (E_RNA) where: Base-Base interactions energy: -211.227 where: short stacking energy: -96.227 Base-Backbone interact. energy: 0.867 local terms energy: -138.675024 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -354.845637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.845637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.991037 (E_RNA) where: Base-Base interactions energy: -225.563 where: short stacking energy: -114.248 Base-Backbone interact. energy: -0.744 local terms energy: -128.683639 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -649.638627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.638627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.317986 (E_RNA) where: Base-Base interactions energy: -460.512 where: short stacking energy: -199.356 Base-Backbone interact. energy: -1.227 local terms energy: -198.578925 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 10.679 (S_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: 500 Temperature: 0.950000 Total energy: -651.738678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.738678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.035989 (E_RNA) where: Base-Base interactions energy: -456.741 where: short stacking energy: -203.093 Base-Backbone interact. energy: 1.028 local terms energy: -196.322781 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -640.983232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.983232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.131633 (E_RNA) where: Base-Base interactions energy: -436.874 where: short stacking energy: -200.673 Base-Backbone interact. energy: 0.413 local terms energy: -204.670680 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -623.834921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.834921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.009188 (E_RNA) where: Base-Base interactions energy: -438.110 where: short stacking energy: -195.746 Base-Backbone interact. energy: -1.728 local terms energy: -184.171018 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -49.601 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: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -602.284578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.284578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545622 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -172.375 Base-Backbone interact. energy: -1.537 local terms energy: -174.991941 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -49.155 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: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -511.127056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.127056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.980053 (E_RNA) where: Base-Base interactions energy: -340.386 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.771 local terms energy: -170.823065 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -495.952668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.952668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.221184 (E_RNA) where: Base-Base interactions energy: -315.020 where: short stacking energy: -157.408 Base-Backbone interact. energy: -1.933 local terms energy: -179.268307 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -408.749243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.749243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.907445 (E_RNA) where: Base-Base interactions energy: -262.053 where: short stacking energy: -129.746 Base-Backbone interact. energy: -1.506 local terms energy: -145.347851 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -380.369837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.369837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.864221 (E_RNA) where: Base-Base interactions energy: -238.500 where: short stacking energy: -124.958 Base-Backbone interact. energy: -0.568 local terms energy: -141.795596 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -328.218785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.218785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.366759 (E_RNA) where: Base-Base interactions energy: -192.514 where: short stacking energy: -92.463 Base-Backbone interact. energy: 0.260 local terms energy: -136.113180 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -670.387249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.387249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.726831 (E_RNA) where: Base-Base interactions energy: -475.385 where: short stacking energy: -208.122 Base-Backbone interact. energy: -0.930 local terms energy: -204.411294 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 10.340 (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: 501 Temperature: 0.950000 Total energy: -668.680499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.680499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.264991 (E_RNA) where: Base-Base interactions energy: -464.139 where: short stacking energy: -203.798 Base-Backbone interact. energy: -1.141 local terms energy: -203.984534 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -626.053131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.053131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.140841 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -186.505 Base-Backbone interact. energy: 0.061 local terms energy: -205.810648 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -53.388 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -632.624610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.624610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.918260 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -195.956 Base-Backbone interact. energy: -0.118 local terms energy: -197.814378 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -598.420616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.420616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.628012 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -168.713 Base-Backbone interact. energy: 3.170 local terms energy: -184.714254 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -44.218 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: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -518.053432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.053432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.368584 (E_RNA) where: Base-Base interactions energy: -348.983 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.218 local terms energy: -169.167404 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -462.472800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.472800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.804765 (E_RNA) where: Base-Base interactions energy: -304.981 where: short stacking energy: -138.197 Base-Backbone interact. energy: 0.541 local terms energy: -158.364914 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -33.921 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: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -382.713946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.713946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.175024 (E_RNA) where: Base-Base interactions energy: -249.365 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.601 local terms energy: -133.208568 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -22.689 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: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -339.312048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.312048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.563835 (E_RNA) where: Base-Base interactions energy: -207.650 where: short stacking energy: -96.027 Base-Backbone interact. energy: 3.606 local terms energy: -135.520014 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -330.660397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.660397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.822247 (E_RNA) where: Base-Base interactions energy: -189.632 where: short stacking energy: -87.563 Base-Backbone interact. energy: 0.724 local terms energy: -141.914466 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -17.355 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 32224439 moves confirmed later: 35322974 all moves confirmed: 67547413 percent of confirmed moves: 8.443427 current total energy: -618.352003 recalc. total energy: -618.352003 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 45711149 moves confirmed later: 53406958 all moves confirmed: 99118107 percent of confirmed moves: 12.389763 current total energy: -593.215315 recalc. total energy: -593.215315 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 27849278 moves confirmed later: 29586136 all moves confirmed: 57435414 percent of confirmed moves: 7.179427 current total energy: -572.450701 recalc. total energy: -572.450701 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 34552418 moves confirmed later: 38586900 all moves confirmed: 73139318 percent of confirmed moves: 9.142415 current total energy: -548.327165 recalc. total energy: -548.327165 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 32283624 moves confirmed later: 35767424 all moves confirmed: 68051048 percent of confirmed moves: 8.506381 current total energy: -528.086425 recalc. total energy: -528.086425 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 37352519 moves confirmed later: 42303203 all moves confirmed: 79655722 percent of confirmed moves: 9.956965 current total energy: -468.973161 recalc. total energy: -468.973161 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 48686934 moves confirmed later: 57370671 all moves confirmed: 106057605 percent of confirmed moves: 13.257201 current total energy: -341.209059 recalc. total energy: -341.209059 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 46795951 moves confirmed later: 54793755 all moves confirmed: 101589706 percent of confirmed moves: 12.698713 current total energy: -303.189823 recalc. total energy: -303.189823 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 46419794 moves confirmed later: 54307987 all moves confirmed: 100727781 percent of confirmed moves: 12.590973 current total energy: -276.245503 recalc. total energy: -276.245503 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 51893284 moves confirmed later: 61700646 all moves confirmed: 113593930 percent of confirmed moves: 14.199241 current total energy: -284.773671 recalc. total energy: -284.773671 out arg RESULTS//1/G20-2e5145b4_01 Time of doing 8000000 iterations: 8403.372 seconds