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/puz38-a9a70aef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/puz38-a9a70aef/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.............((((....))))...)))))................._ chain: 1: _...........(((....................................))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 2, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 1, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 0, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/puz38-a9a70aef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/puz38-a9a70aef/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.............((((....))))...)))))................._ chain: 1: _...........(((....................................))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 2, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 1, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 0, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/puz38-a9a70aef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/puz38-a9a70aef/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.............((((....))))...)))))................._ chain: 1: _...........(((....................................))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 2, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 1, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 0, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/puz38-a9a70aef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/puz38-a9a70aef/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.............((((....))))...)))))................._ chain: 1: _...........(((....................................))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 2, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 1, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 0, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/puz38-a9a70aef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/puz38-a9a70aef/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.............((((....))))...)))))................._ chain: 1: _...........(((....................................))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 2, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 1, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 0, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/puz38-a9a70aef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/puz38-a9a70aef/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.............((((....))))...)))))................._ chain: 1: _...........(((....................................))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 2, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 1, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 0, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/puz38-a9a70aef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/puz38-a9a70aef/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.............((((....))))...)))))................._ chain: 1: _...........(((....................................))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 2, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 1, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 0, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/puz38-a9a70aef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/puz38-a9a70aef/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.............((((....))))...)))))................._ chain: 1: _...........(((....................................))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 2, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 1, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 0, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/puz38-a9a70aef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/puz38-a9a70aef/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.............((((....))))...)))))................._ chain: 1: _...........(((....................................))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 2, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 1, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 0, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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/puz38-a9a70aef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/puz38-a9a70aef/inputs/seq.fa: 1 curr_seq: _GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGCGUUGCGUCCGAAAGUCUAAACAGACACGGCCGCUUAAAAACAAAAGGAGA 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 55 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: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.............((((....))))...)))))................._ chain: 1: _...........(((....................................))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 19, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 2, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 1, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 0, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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: 411.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 411.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 632.587 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 411.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 411.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 632.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 411.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 411.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 632.587 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 411.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 411.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 632.587 (S_DIST_RNA) chem. 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: 411.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 411.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 632.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 411.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 411.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 632.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 411.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 411.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 632.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 411.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 411.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 632.587 (S_DIST_RNA) chem. 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: 411.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 411.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 632.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 411.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 411.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693593 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -214.395757 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 632.587 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -406.185132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.185132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.541254 (E_RNA) where: Base-Base interactions energy: -250.434 where: short stacking energy: -127.598 Base-Backbone interact. energy: -0.212 local terms energy: -157.895407 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 2.356 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -402.619115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.619115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.724977 (E_RNA) where: Base-Base interactions energy: -266.596 where: short stacking energy: -120.260 Base-Backbone interact. energy: -0.461 local terms energy: -143.668006 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -16.014 Dist. restrs. and SS energy: 8.106 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -341.046327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.046327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.436138 (E_RNA) where: Base-Base interactions energy: -201.172 where: short stacking energy: -98.609 Base-Backbone interact. energy: -2.620 local terms energy: -144.643923 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -351.173273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.173273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.123722 (E_RNA) where: Base-Base interactions energy: -210.755 where: short stacking energy: -105.879 Base-Backbone interact. energy: -0.308 local terms energy: -145.060734 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -323.596614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.596614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.501962 (E_RNA) where: Base-Base interactions energy: -199.207 where: short stacking energy: -100.991 Base-Backbone interact. energy: -0.744 local terms energy: -130.551815 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -406.196852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.196852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.594076 (E_RNA) where: Base-Base interactions energy: -281.047 where: short stacking energy: -115.077 Base-Backbone interact. energy: 1.301 local terms energy: -132.847772 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -347.095244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.095244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.522333 (E_RNA) where: Base-Base interactions energy: -222.585 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.327 local terms energy: -127.610036 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 3.427 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -352.754479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.754479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.490187 (E_RNA) where: Base-Base interactions energy: -244.445 where: short stacking energy: -87.301 Base-Backbone interact. energy: -1.043 local terms energy: -109.001974 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -183.923208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.923208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.533530 (E_RNA) where: Base-Base interactions energy: -102.425 where: short stacking energy: -35.928 Base-Backbone interact. energy: 6.369 local terms energy: -105.477174 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: 5.989 Dist. restrs. and SS energy: 17.610 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -358.691198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.691198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.831286 (E_RNA) where: Base-Base interactions energy: -228.957 where: short stacking energy: -90.269 Base-Backbone interact. energy: -0.970 local terms energy: -131.904148 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 3.140 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -451.926477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.926477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.505326 (E_RNA) where: Base-Base interactions energy: -297.478 where: short stacking energy: -129.697 Base-Backbone interact. energy: -0.379 local terms energy: -159.648077 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -436.113174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.113174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.780499 (E_RNA) where: Base-Base interactions energy: -289.126 where: short stacking energy: -127.697 Base-Backbone interact. energy: -0.379 local terms energy: -150.275920 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 3.667 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -416.588549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.588549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.852616 (E_RNA) where: Base-Base interactions energy: -274.032 where: short stacking energy: -124.698 Base-Backbone interact. energy: -0.994 local terms energy: -146.826501 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -432.670187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.670187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.060799 (E_RNA) where: Base-Base interactions energy: -281.776 where: short stacking energy: -107.232 Base-Backbone interact. energy: 1.768 local terms energy: -155.052243 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -358.593357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.593357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.222055 (E_RNA) where: Base-Base interactions energy: -234.522 where: short stacking energy: -97.504 Base-Backbone interact. energy: -0.870 local terms energy: -126.829654 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -459.079420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.079420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.357417 (E_RNA) where: Base-Base interactions energy: -318.669 where: short stacking energy: -135.183 Base-Backbone interact. energy: -2.787 local terms energy: -137.901298 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -343.663423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.663423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.403006 (E_RNA) where: Base-Base interactions energy: -215.276 where: short stacking energy: -98.783 Base-Backbone interact. energy: -2.163 local terms energy: -131.963700 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -377.682080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.682080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.971758 (E_RNA) where: Base-Base interactions energy: -255.720 where: short stacking energy: -108.463 Base-Backbone interact. energy: -0.404 local terms energy: -123.847669 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -269.211794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.211794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.603151 (E_RNA) where: Base-Base interactions energy: -154.263 where: short stacking energy: -55.980 Base-Backbone interact. energy: -0.699 local terms energy: -121.640988 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 7.391 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -391.246828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.246828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.730311 (E_RNA) where: Base-Base interactions energy: -274.233 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.356 local terms energy: -117.141739 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -467.062123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.062123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.629669 (E_RNA) where: Base-Base interactions energy: -301.181 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.231 local terms energy: -166.218279 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -31.712 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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -461.727594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.727594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.837771 (E_RNA) where: Base-Base interactions energy: -314.245 where: short stacking energy: -134.107 Base-Backbone interact. energy: -0.826 local terms energy: -146.766505 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -463.530240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.530240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.492262 (E_RNA) where: Base-Base interactions energy: -302.910 where: short stacking energy: -127.095 Base-Backbone interact. energy: -1.764 local terms energy: -161.818401 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 2.962 (S_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: -446.691479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.691479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.701484 (E_RNA) where: Base-Base interactions energy: -294.803 where: short stacking energy: -101.614 Base-Backbone interact. energy: -2.242 local terms energy: -150.656365 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -482.243821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.243821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.673306 (E_RNA) where: Base-Base interactions energy: -335.377 where: short stacking energy: -136.932 Base-Backbone interact. energy: 0.480 local terms energy: -147.776409 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -31.283 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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -361.353478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.353478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.063746 (E_RNA) where: Base-Base interactions energy: -242.225 where: short stacking energy: -94.997 Base-Backbone interact. energy: 2.538 local terms energy: -124.376702 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 2.710 (S_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: -403.741484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.741484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.884644 (E_RNA) where: Base-Base interactions energy: -273.743 where: short stacking energy: -118.050 Base-Backbone interact. energy: -0.731 local terms energy: -129.411087 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -384.262046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.262046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.708102 (E_RNA) where: Base-Base interactions energy: -270.100 where: short stacking energy: -122.765 Base-Backbone interact. energy: 3.579 local terms energy: -120.186533 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 2.446 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -425.463335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.463335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.814526 (E_RNA) where: Base-Base interactions energy: -296.737 where: short stacking energy: -123.267 Base-Backbone interact. energy: -1.813 local terms energy: -127.264608 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -364.678991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.678991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.688158 (E_RNA) where: Base-Base interactions energy: -240.110 where: short stacking energy: -104.197 Base-Backbone interact. energy: 1.255 local terms energy: -128.832494 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -476.947323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.947323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.631100 (E_RNA) where: Base-Base interactions energy: -319.800 where: short stacking energy: -140.008 Base-Backbone interact. energy: 1.020 local terms energy: -158.850462 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -485.681418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.681418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.930815 (E_RNA) where: Base-Base interactions energy: -320.926 where: short stacking energy: -150.089 Base-Backbone interact. energy: -1.039 local terms energy: -165.966390 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -468.966982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.966982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.321051 (E_RNA) where: Base-Base interactions energy: -314.064 where: short stacking energy: -146.799 Base-Backbone interact. energy: 0.362 local terms energy: -155.618965 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -33.507 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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -519.560315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.560315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.608209 (E_RNA) where: Base-Base interactions energy: -361.379 where: short stacking energy: -137.570 Base-Backbone interact. energy: -1.790 local terms energy: -156.439628 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -447.350004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.350004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.372135 (E_RNA) where: Base-Base interactions energy: -314.664 where: short stacking energy: -124.035 Base-Backbone interact. energy: -0.560 local terms energy: -133.148556 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -446.821501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.821501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.032791 (E_RNA) where: Base-Base interactions energy: -292.088 where: short stacking energy: -121.622 Base-Backbone interact. energy: -1.394 local terms energy: -153.550071 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -23.983 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -391.473659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.473659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.109358 (E_RNA) where: Base-Base interactions energy: -263.128 where: short stacking energy: -112.410 Base-Backbone interact. energy: -0.389 local terms energy: -128.591899 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.382196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.382196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.655690 (E_RNA) where: Base-Base interactions energy: -298.636 where: short stacking energy: -119.788 Base-Backbone interact. energy: -1.638 local terms energy: -125.381642 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -354.767550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.767550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.898192 (E_RNA) where: Base-Base interactions energy: -240.876 where: short stacking energy: -106.351 Base-Backbone interact. energy: -1.165 local terms energy: -113.858011 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -14.176 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -352.231380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.231380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.257291 (E_RNA) where: Base-Base interactions energy: -214.381 where: short stacking energy: -105.556 Base-Backbone interact. energy: -2.773 local terms energy: -140.104056 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -506.140606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.140606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.314250 (E_RNA) where: Base-Base interactions energy: -340.662 where: short stacking energy: -146.431 Base-Backbone interact. energy: -0.651 local terms energy: -167.001557 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 2.174 (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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -486.263587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.263587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.556617 (E_RNA) where: Base-Base interactions energy: -314.748 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.140 local terms energy: -171.667796 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -546.031145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.031145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.211092 (E_RNA) where: Base-Base interactions energy: -380.152 where: short stacking energy: -142.382 Base-Backbone interact. energy: 0.296 local terms energy: -166.355646 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -33.648 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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -460.573142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.573142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.785304 (E_RNA) where: Base-Base interactions energy: -309.451 where: short stacking energy: -129.612 Base-Backbone interact. energy: -0.286 local terms energy: -151.047889 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -31.447 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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -441.244395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.244395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.321764 (E_RNA) where: Base-Base interactions energy: -288.855 where: short stacking energy: -132.336 Base-Backbone interact. energy: -1.606 local terms energy: -150.861247 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -22.123 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -405.666479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.666479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.282314 (E_RNA) where: Base-Base interactions energy: -272.624 where: short stacking energy: -118.358 Base-Backbone interact. energy: 1.788 local terms energy: -137.445762 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -413.806520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.806520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.130449 (E_RNA) where: Base-Base interactions energy: -271.966 where: short stacking energy: -115.455 Base-Backbone interact. energy: -0.758 local terms energy: -141.406861 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -401.135887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.135887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.261970 (E_RNA) where: Base-Base interactions energy: -267.820 where: short stacking energy: -108.468 Base-Backbone interact. energy: 2.972 local terms energy: -136.414321 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -25.948 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: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -383.397898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.397898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.557390 (E_RNA) where: Base-Base interactions energy: -256.749 where: short stacking energy: -106.129 Base-Backbone interact. energy: 2.041 local terms energy: -132.849442 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -338.141030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.141030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.386494 (E_RNA) where: Base-Base interactions energy: -227.017 where: short stacking energy: -95.401 Base-Backbone interact. energy: -0.857 local terms energy: -118.512718 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 8.245 (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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -511.323515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.323515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.701997 (E_RNA) where: Base-Base interactions energy: -325.829 where: short stacking energy: -138.996 Base-Backbone interact. energy: -1.498 local terms energy: -186.374595 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -542.991292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.991292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.214656 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.385 local terms energy: -169.662925 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -467.424405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.424405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.600952 (E_RNA) where: Base-Base interactions energy: -303.581 where: short stacking energy: -135.387 Base-Backbone interact. energy: -0.096 local terms energy: -163.924404 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -459.940557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.940557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.040684 (E_RNA) where: Base-Base interactions energy: -302.558 where: short stacking energy: -138.857 Base-Backbone interact. energy: -1.125 local terms energy: -156.357867 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -468.014835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.014835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.609056 (E_RNA) where: Base-Base interactions energy: -307.772 where: short stacking energy: -124.409 Base-Backbone interact. energy: -1.531 local terms energy: -159.306575 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -441.473712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.473712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.578634 (E_RNA) where: Base-Base interactions energy: -303.035 where: short stacking energy: -138.480 Base-Backbone interact. energy: 5.119 local terms energy: -143.661682 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -406.998601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.998601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.709072 (E_RNA) where: Base-Base interactions energy: -273.210 where: short stacking energy: -125.650 Base-Backbone interact. energy: -0.648 local terms energy: -134.851066 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 1.710 (S_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: -402.658217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.658217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.005934 (E_RNA) where: Base-Base interactions energy: -265.216 where: short stacking energy: -102.085 Base-Backbone interact. energy: -1.407 local terms energy: -136.383352 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -404.593084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.593084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.693339 (E_RNA) where: Base-Base interactions energy: -260.558 where: short stacking energy: -107.886 Base-Backbone interact. energy: 0.444 local terms energy: -144.579663 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -20.785 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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -364.993373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.993373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.389300 (E_RNA) where: Base-Base interactions energy: -246.335 where: short stacking energy: -104.356 Base-Backbone interact. energy: -0.707 local terms energy: -118.347313 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -559.885720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.885720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.019444 (E_RNA) where: Base-Base interactions energy: -381.967 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.602 local terms energy: -177.450729 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -512.686566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.686566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.023281 (E_RNA) where: Base-Base interactions energy: -340.124 where: short stacking energy: -143.894 Base-Backbone interact. energy: -2.692 local terms energy: -172.207651 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -481.681536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.681536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.774511 (E_RNA) where: Base-Base interactions energy: -318.606 where: short stacking energy: -139.195 Base-Backbone interact. energy: 0.183 local terms energy: -163.352176 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -468.273924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.273924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.886341 (E_RNA) where: Base-Base interactions energy: -319.017 where: short stacking energy: -134.837 Base-Backbone interact. energy: -0.886 local terms energy: -148.983339 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -32.747 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: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -454.197206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.197206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.424840 (E_RNA) where: Base-Base interactions energy: -318.256 where: short stacking energy: -128.623 Base-Backbone interact. energy: 0.071 local terms energy: -136.239837 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -19.871 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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -452.221324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.221324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.343553 (E_RNA) where: Base-Base interactions energy: -290.940 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.382 local terms energy: -161.021358 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -403.866272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.866272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.325089 (E_RNA) where: Base-Base interactions energy: -257.078 where: short stacking energy: -119.580 Base-Backbone interact. energy: -0.760 local terms energy: -149.487038 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -396.459349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.459349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.055495 (E_RNA) where: Base-Base interactions energy: -260.856 where: short stacking energy: -111.205 Base-Backbone interact. energy: -1.262 local terms energy: -134.937477 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -393.906555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.906555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.244836 (E_RNA) where: Base-Base interactions energy: -258.913 where: short stacking energy: -113.110 Base-Backbone interact. energy: 1.091 local terms energy: -136.422756 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -378.943923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.943923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.177551 (E_RNA) where: Base-Base interactions energy: -266.079 where: short stacking energy: -115.259 Base-Backbone interact. energy: 0.062 local terms energy: -114.160609 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -554.867652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.867652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.299587 (E_RNA) where: Base-Base interactions energy: -384.107 where: short stacking energy: -156.262 Base-Backbone interact. energy: -1.303 local terms energy: -169.890063 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -483.105104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.105104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.891471 (E_RNA) where: Base-Base interactions energy: -317.215 where: short stacking energy: -147.419 Base-Backbone interact. energy: -0.023 local terms energy: -166.653083 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -37.563 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: 3, replica: 8 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -489.344750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.344750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.674377 (E_RNA) where: Base-Base interactions energy: -325.825 where: short stacking energy: -138.013 Base-Backbone interact. energy: -2.259 local terms energy: -161.590250 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -39.082 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: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -482.498930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.498930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.289468 (E_RNA) where: Base-Base interactions energy: -321.664 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.257 local terms energy: -161.368383 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -34.121 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -462.121222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.121222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.630786 (E_RNA) where: Base-Base interactions energy: -309.538 where: short stacking energy: -132.600 Base-Backbone interact. energy: -0.283 local terms energy: -153.809673 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -403.123141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.123141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.820638 (E_RNA) where: Base-Base interactions energy: -259.548 where: short stacking energy: -109.143 Base-Backbone interact. energy: -0.485 local terms energy: -144.787411 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 1.697 (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: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -453.831853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.831853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.314343 (E_RNA) where: Base-Base interactions energy: -292.588 where: short stacking energy: -140.629 Base-Backbone interact. energy: 1.019 local terms energy: -162.746104 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -36.889 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -408.317654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.317654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.658045 (E_RNA) where: Base-Base interactions energy: -280.444 where: short stacking energy: -112.972 Base-Backbone interact. energy: -3.428 local terms energy: -124.786193 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -406.186619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.186619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.593795 (E_RNA) where: Base-Base interactions energy: -266.701 where: short stacking energy: -106.612 Base-Backbone interact. energy: -0.460 local terms energy: -139.432593 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -392.110844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.110844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.625855 (E_RNA) where: Base-Base interactions energy: -261.504 where: short stacking energy: -104.493 Base-Backbone interact. energy: 0.231 local terms energy: -131.352642 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -573.085132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.085132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.325783 (E_RNA) where: Base-Base interactions energy: -383.572 where: short stacking energy: -162.008 Base-Backbone interact. energy: -1.117 local terms energy: -188.636755 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -42.150 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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -494.790079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.790079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.473430 (E_RNA) where: Base-Base interactions energy: -327.512 where: short stacking energy: -139.475 Base-Backbone interact. energy: -0.805 local terms energy: -168.155955 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -499.413194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.413194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.623020 (E_RNA) where: Base-Base interactions energy: -333.843 where: short stacking energy: -148.055 Base-Backbone interact. energy: 0.597 local terms energy: -166.377218 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -36.053 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: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -492.092461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.092461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.574146 (E_RNA) where: Base-Base interactions energy: -341.715 where: short stacking energy: -133.215 Base-Backbone interact. energy: 0.426 local terms energy: -151.284698 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -25.836 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: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.952482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.952482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.207620 (E_RNA) where: Base-Base interactions energy: -350.253 where: short stacking energy: -143.281 Base-Backbone interact. energy: -0.384 local terms energy: -157.570403 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -433.738562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.738562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.458867 (E_RNA) where: Base-Base interactions energy: -279.141 where: short stacking energy: -121.313 Base-Backbone interact. energy: -0.642 local terms energy: -154.676208 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -469.585956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.585956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.724483 (E_RNA) where: Base-Base interactions energy: -320.528 where: short stacking energy: -139.170 Base-Backbone interact. energy: 0.437 local terms energy: -149.633179 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -388.591108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.591108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.973909 (E_RNA) where: Base-Base interactions energy: -264.454 where: short stacking energy: -119.077 Base-Backbone interact. energy: 0.168 local terms energy: -124.688382 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -13.089 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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -400.555846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.555846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.748590 (E_RNA) where: Base-Base interactions energy: -266.706 where: short stacking energy: -102.086 Base-Backbone interact. energy: 2.309 local terms energy: -136.351825 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -383.741910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.741910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.883738 (E_RNA) where: Base-Base interactions energy: -267.656 where: short stacking energy: -119.898 Base-Backbone interact. energy: -1.471 local terms energy: -114.757030 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -16.107 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: 11 Temperature: 0.900000 Total energy: -566.301641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.301641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.672522 (E_RNA) where: Base-Base interactions energy: -397.721 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.716 local terms energy: -168.235108 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -508.817732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.817732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.119774 (E_RNA) where: Base-Base interactions energy: -335.013 where: short stacking energy: -144.519 Base-Backbone interact. energy: -0.799 local terms energy: -173.308168 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -472.479829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.479829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.358735 (E_RNA) where: Base-Base interactions energy: -314.100 where: short stacking energy: -140.759 Base-Backbone interact. energy: -1.060 local terms energy: -159.199196 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -505.465251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.465251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.801771 (E_RNA) where: Base-Base interactions energy: -341.197 where: short stacking energy: -148.433 Base-Backbone interact. energy: -1.751 local terms energy: -162.854066 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -480.902755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.902755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.461585 (E_RNA) where: Base-Base interactions energy: -323.035 where: short stacking energy: -131.049 Base-Backbone interact. energy: -0.086 local terms energy: -158.340952 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -27.181 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: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -448.235560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.235560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.504692 (E_RNA) where: Base-Base interactions energy: -291.502 where: short stacking energy: -122.991 Base-Backbone interact. energy: 1.866 local terms energy: -158.868299 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -402.372366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.372366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.284805 (E_RNA) where: Base-Base interactions energy: -267.184 where: short stacking energy: -110.577 Base-Backbone interact. energy: 0.342 local terms energy: -137.443549 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -412.130427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.130427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.885891 (E_RNA) where: Base-Base interactions energy: -260.761 where: short stacking energy: -124.425 Base-Backbone interact. energy: 2.301 local terms energy: -154.426338 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -29.644 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: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -391.197512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.197512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.381283 (E_RNA) where: Base-Base interactions energy: -258.252 where: short stacking energy: -100.953 Base-Backbone interact. energy: -0.370 local terms energy: -132.759232 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -381.088803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.088803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.342492 (E_RNA) where: Base-Base interactions energy: -267.618 where: short stacking energy: -104.160 Base-Backbone interact. energy: -0.251 local terms energy: -113.472555 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -574.807042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.807042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.930418 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -164.539 Base-Backbone interact. energy: -1.028 local terms energy: -171.529306 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -556.198475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.198475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.504672 (E_RNA) where: Base-Base interactions energy: -382.561 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.548 local terms energy: -173.395915 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -530.769324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.769324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.958164 (E_RNA) where: Base-Base interactions energy: -358.255 where: short stacking energy: -154.894 Base-Backbone interact. energy: 0.127 local terms energy: -172.829719 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -34.437 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: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -464.739484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.739484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.868782 (E_RNA) where: Base-Base interactions energy: -309.616 where: short stacking energy: -140.608 Base-Backbone interact. energy: -0.602 local terms energy: -156.651086 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -456.362892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.362892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.460667 (E_RNA) where: Base-Base interactions energy: -313.995 where: short stacking energy: -137.775 Base-Backbone interact. energy: -0.593 local terms energy: -141.872443 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -455.852175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.852175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.208766 (E_RNA) where: Base-Base interactions energy: -313.885 where: short stacking energy: -121.544 Base-Backbone interact. energy: 1.661 local terms energy: -143.984829 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -411.212125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.212125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.797254 (E_RNA) where: Base-Base interactions energy: -282.928 where: short stacking energy: -103.163 Base-Backbone interact. energy: -0.904 local terms energy: -127.964897 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -9.181 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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -370.856531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.856531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.041622 (E_RNA) where: Base-Base interactions energy: -237.670 where: short stacking energy: -103.228 Base-Backbone interact. energy: 1.074 local terms energy: -137.446363 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 3.185 (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: 12 Temperature: 1.300000 Total energy: -393.525824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.525824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.566939 (E_RNA) where: Base-Base interactions energy: -260.235 where: short stacking energy: -116.461 Base-Backbone interact. energy: 0.271 local terms energy: -133.602706 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -20.259 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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -375.960401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.960401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.515650 (E_RNA) where: Base-Base interactions energy: -241.220 where: short stacking energy: -104.589 Base-Backbone interact. energy: -0.635 local terms energy: -134.660450 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -596.922389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.922389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.089439 (E_RNA) where: Base-Base interactions energy: -412.367 where: short stacking energy: -171.486 Base-Backbone interact. energy: 0.968 local terms energy: -185.690554 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -554.208453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.208453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.275427 (E_RNA) where: Base-Base interactions energy: -377.969 where: short stacking energy: -158.293 Base-Backbone interact. energy: 0.942 local terms energy: -177.249160 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -515.744701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.744701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.935714 (E_RNA) where: Base-Base interactions energy: -347.027 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.961 local terms energy: -167.947658 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -453.863770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.863770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.002997 (E_RNA) where: Base-Base interactions energy: -298.082 where: short stacking energy: -132.232 Base-Backbone interact. energy: -0.632 local terms energy: -158.289462 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -482.302437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.302437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.410320 (E_RNA) where: Base-Base interactions energy: -334.215 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.160 local terms energy: -148.034633 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -473.984556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.984556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.199495 (E_RNA) where: Base-Base interactions energy: -328.819 where: short stacking energy: -122.499 Base-Backbone interact. energy: 0.250 local terms energy: -145.630350 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -430.940166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.940166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.118462 (E_RNA) where: Base-Base interactions energy: -279.692 where: short stacking energy: -117.796 Base-Backbone interact. energy: 0.532 local terms energy: -151.958683 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -399.055574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.055574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.221992 (E_RNA) where: Base-Base interactions energy: -265.956 where: short stacking energy: -107.528 Base-Backbone interact. energy: -0.851 local terms energy: -132.415363 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -21.991 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: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -365.202159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.202159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.465735 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -115.107 Base-Backbone interact. energy: 4.171 local terms energy: -142.000983 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 7.264 (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: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -355.998545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.998545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.379962 (E_RNA) where: Base-Base interactions energy: -251.461 where: short stacking energy: -94.832 Base-Backbone interact. energy: 4.670 local terms energy: -109.588670 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -10.162 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: 14 Temperature: 0.900000 Total energy: -584.279647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.279647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.514914 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -170.683 Base-Backbone interact. energy: 0.887 local terms energy: -179.467828 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -43.874 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -527.058602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.058602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.245199 (E_RNA) where: Base-Base interactions energy: -360.010 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.216 local terms energy: -167.019663 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -38.535 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: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -534.964931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.964931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.631357 (E_RNA) where: Base-Base interactions energy: -366.205 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.896 local terms energy: -168.529827 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -496.474855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.474855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.498493 (E_RNA) where: Base-Base interactions energy: -339.367 where: short stacking energy: -136.273 Base-Backbone interact. energy: 0.668 local terms energy: -160.799354 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -519.377265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.377265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.490866 (E_RNA) where: Base-Base interactions energy: -364.471 where: short stacking energy: -149.737 Base-Backbone interact. energy: 4.501 local terms energy: -159.520790 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -484.401935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.401935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.436664 (E_RNA) where: Base-Base interactions energy: -326.290 where: short stacking energy: -131.748 Base-Backbone interact. energy: 0.379 local terms energy: -158.525193 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -33.252 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: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -435.293917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.293917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.396594 (E_RNA) where: Base-Base interactions energy: -303.575 where: short stacking energy: -132.216 Base-Backbone interact. energy: 1.344 local terms energy: -133.165628 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -404.364285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.364285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.271945 (E_RNA) where: Base-Base interactions energy: -269.172 where: short stacking energy: -110.760 Base-Backbone interact. energy: -0.521 local terms energy: -135.578929 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -387.752849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.752849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.810350 (E_RNA) where: Base-Base interactions energy: -254.492 where: short stacking energy: -98.029 Base-Backbone interact. energy: -1.852 local terms energy: -131.466566 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -16.328 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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -352.876018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.876018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.059681 (E_RNA) where: Base-Base interactions energy: -215.171 where: short stacking energy: -90.683 Base-Backbone interact. energy: 1.029 local terms energy: -140.917454 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -562.864207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.864207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.935616 (E_RNA) where: Base-Base interactions energy: -396.715 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.171 local terms energy: -166.049313 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -530.289548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.289548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.363287 (E_RNA) where: Base-Base interactions energy: -351.817 where: short stacking energy: -154.252 Base-Backbone interact. energy: -1.598 local terms energy: -176.947939 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -37.504 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: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -561.882383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.882383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.224039 (E_RNA) where: Base-Base interactions energy: -374.277 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.242 local terms energy: -187.704993 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -48.095 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: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -551.354950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.354950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.620618 (E_RNA) where: Base-Base interactions energy: -368.373 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.710 local terms energy: -182.538501 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -489.577985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.577985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.243245 (E_RNA) where: Base-Base interactions energy: -333.670 where: short stacking energy: -145.890 Base-Backbone interact. energy: 0.447 local terms energy: -158.020306 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -471.064933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.064933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.480778 (E_RNA) where: Base-Base interactions energy: -324.135 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.539 local terms energy: -146.806717 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -412.737362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.737362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.813570 (E_RNA) where: Base-Base interactions energy: -275.831 where: short stacking energy: -116.687 Base-Backbone interact. energy: -0.399 local terms energy: -136.584126 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -15.234 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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -405.139052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.139052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.261781 (E_RNA) where: Base-Base interactions energy: -268.613 where: short stacking energy: -103.202 Base-Backbone interact. energy: -1.114 local terms energy: -135.535380 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -408.560339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.560339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.911869 (E_RNA) where: Base-Base interactions energy: -266.058 where: short stacking energy: -107.374 Base-Backbone interact. energy: 0.024 local terms energy: -142.877911 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -361.300919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.300919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.068295 (E_RNA) where: Base-Base interactions energy: -242.585 where: short stacking energy: -94.530 Base-Backbone interact. energy: -0.637 local terms energy: -118.846314 where: bonds (distance) C4'-P energy: -8.602 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -562.640009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.640009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.675523 (E_RNA) where: Base-Base interactions energy: -386.997 where: short stacking energy: -175.575 Base-Backbone interact. energy: 0.152 local terms energy: -175.830737 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -49.268 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: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -540.120289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.120289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.214477 (E_RNA) where: Base-Base interactions energy: -365.755 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.374 local terms energy: -174.084944 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -36.523 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: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -570.978963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.978963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.104585 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -156.830 Base-Backbone interact. energy: -1.691 local terms energy: -169.460368 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -518.677691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.677691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.829672 (E_RNA) where: Base-Base interactions energy: -358.909 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.432 local terms energy: -159.488562 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -497.173146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.173146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.568224 (E_RNA) where: Base-Base interactions energy: -341.292 where: short stacking energy: -133.081 Base-Backbone interact. energy: -0.617 local terms energy: -155.659634 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -473.458884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.458884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.887233 (E_RNA) where: Base-Base interactions energy: -316.926 where: short stacking energy: -124.259 Base-Backbone interact. energy: 1.598 local terms energy: -159.559111 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -415.691485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.691485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.229125 (E_RNA) where: Base-Base interactions energy: -268.505 where: short stacking energy: -124.606 Base-Backbone interact. energy: -0.971 local terms energy: -146.753607 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -24.155 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: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -437.668150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.668150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.271242 (E_RNA) where: Base-Base interactions energy: -307.651 where: short stacking energy: -124.370 Base-Backbone interact. energy: -0.931 local terms energy: -129.689083 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -27.775 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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -378.929118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.929118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.495941 (E_RNA) where: Base-Base interactions energy: -266.203 where: short stacking energy: -111.000 Base-Backbone interact. energy: -0.889 local terms energy: -112.404061 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -397.397620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.397620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.632272 (E_RNA) where: Base-Base interactions energy: -256.918 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.036 local terms energy: -140.678609 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -554.233465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.233465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.258132 (E_RNA) where: Base-Base interactions energy: -367.283 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.600 local terms energy: -186.375491 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -573.997138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.997138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.240543 (E_RNA) where: Base-Base interactions energy: -399.332 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.644 local terms energy: -174.264181 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -525.100011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.100011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.500622 (E_RNA) where: Base-Base interactions energy: -362.300 where: short stacking energy: -137.469 Base-Backbone interact. energy: -1.969 local terms energy: -161.231297 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -515.240946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.240946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.550003 (E_RNA) where: Base-Base interactions energy: -363.672 where: short stacking energy: -147.774 Base-Backbone interact. energy: 0.196 local terms energy: -152.073640 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -38.970 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: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -484.278629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.278629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.742123 (E_RNA) where: Base-Base interactions energy: -326.021 where: short stacking energy: -134.338 Base-Backbone interact. energy: -1.383 local terms energy: -157.338871 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -31.476 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: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -459.087614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.087614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.714897 (E_RNA) where: Base-Base interactions energy: -313.153 where: short stacking energy: -115.238 Base-Backbone interact. energy: -1.204 local terms energy: -147.358261 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -430.863846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.863846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.250220 (E_RNA) where: Base-Base interactions energy: -295.722 where: short stacking energy: -135.182 Base-Backbone interact. energy: -0.781 local terms energy: -134.747257 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -408.881699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.881699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.456512 (E_RNA) where: Base-Base interactions energy: -276.179 where: short stacking energy: -127.080 Base-Backbone interact. energy: 2.094 local terms energy: -135.371183 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -25.014 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: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -395.395272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.395272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.458610 (E_RNA) where: Base-Base interactions energy: -268.508 where: short stacking energy: -106.580 Base-Backbone interact. energy: -1.285 local terms energy: -125.665891 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -20.652 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: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -377.929926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.929926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.235740 (E_RNA) where: Base-Base interactions energy: -259.451 where: short stacking energy: -104.182 Base-Backbone interact. energy: -0.089 local terms energy: -118.696470 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -594.409510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.409510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.575164 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.860 local terms energy: -185.899314 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -535.161884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.161884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.256286 (E_RNA) where: Base-Base interactions energy: -368.918 where: short stacking energy: -152.386 Base-Backbone interact. energy: -1.094 local terms energy: -165.244496 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -29.135 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -543.632093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.632093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.084739 (E_RNA) where: Base-Base interactions energy: -379.706 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.926 local terms energy: -163.453183 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -41.028 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: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -500.284627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.284627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.552366 (E_RNA) where: Base-Base interactions energy: -350.057 where: short stacking energy: -136.411 Base-Backbone interact. energy: -0.233 local terms energy: -150.262228 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -26.195 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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -487.950239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.950239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.199734 (E_RNA) where: Base-Base interactions energy: -329.898 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.701 local terms energy: -157.600929 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -484.959570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.959570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.200937 (E_RNA) where: Base-Base interactions energy: -341.196 where: short stacking energy: -132.354 Base-Backbone interact. energy: 3.595 local terms energy: -149.600093 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 2.241 (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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -432.428291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.428291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.515311 (E_RNA) where: Base-Base interactions energy: -299.588 where: short stacking energy: -108.332 Base-Backbone interact. energy: 5.180 local terms energy: -138.107440 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -16.967 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: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -408.376842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.376842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.586983 (E_RNA) where: Base-Base interactions energy: -267.078 where: short stacking energy: -112.326 Base-Backbone interact. energy: 0.493 local terms energy: -142.002106 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -368.196700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.196700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.367367 (E_RNA) where: Base-Base interactions energy: -237.151 where: short stacking energy: -99.973 Base-Backbone interact. energy: -1.817 local terms energy: -130.399405 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -361.059646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.059646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.177570 (E_RNA) where: Base-Base interactions energy: -238.809 where: short stacking energy: -95.594 Base-Backbone interact. energy: -1.938 local terms energy: -121.430210 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -588.955937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.058467 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -173.128 Base-Backbone interact. energy: 0.930 local terms energy: -171.421639 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -559.101359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.101359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.235293 (E_RNA) where: Base-Base interactions energy: -376.304 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.741 local terms energy: -182.190479 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -527.555666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.555666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.686526 (E_RNA) where: Base-Base interactions energy: -360.700 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.610 local terms energy: -166.377111 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -500.031934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.031934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.255628 (E_RNA) where: Base-Base interactions energy: -348.472 where: short stacking energy: -130.225 Base-Backbone interact. energy: 2.339 local terms energy: -154.122992 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -28.348 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: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -459.502019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.502019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.767205 (E_RNA) where: Base-Base interactions energy: -306.531 where: short stacking energy: -130.314 Base-Backbone interact. energy: -2.444 local terms energy: -150.792458 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -450.346522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.346522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.689714 (E_RNA) where: Base-Base interactions energy: -309.047 where: short stacking energy: -123.114 Base-Backbone interact. energy: -2.139 local terms energy: -142.503981 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -423.213823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.213823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.710958 (E_RNA) where: Base-Base interactions energy: -289.394 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.647 local terms energy: -133.669109 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -25.254 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: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -415.232469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.232469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.518046 (E_RNA) where: Base-Base interactions energy: -272.786 where: short stacking energy: -113.161 Base-Backbone interact. energy: 0.446 local terms energy: -143.178003 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -15.060 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: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -384.936448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.936448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.693162 (E_RNA) where: Base-Base interactions energy: -270.395 where: short stacking energy: -112.522 Base-Backbone interact. energy: 0.663 local terms energy: -115.961145 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -381.149698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.149698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.721874 (E_RNA) where: Base-Base interactions energy: -259.157 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.631 local terms energy: -121.934444 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -598.119740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.119740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384684 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -163.041 Base-Backbone interact. energy: -1.456 local terms energy: -176.068611 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -566.324332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.324332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.875108 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -163.189 Base-Backbone interact. energy: -1.709 local terms energy: -179.184408 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -38.784 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -547.443815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.443815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.779597 (E_RNA) where: Base-Base interactions energy: -374.893 where: short stacking energy: -141.658 Base-Backbone interact. energy: -0.741 local terms energy: -172.145716 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -480.363648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.363648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.844011 (E_RNA) where: Base-Base interactions energy: -326.404 where: short stacking energy: -135.351 Base-Backbone interact. energy: -0.494 local terms energy: -153.946393 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -506.929295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.929295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.901470 (E_RNA) where: Base-Base interactions energy: -350.585 where: short stacking energy: -139.581 Base-Backbone interact. energy: 0.846 local terms energy: -158.161867 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -27.680 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: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -443.054072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.054072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.526232 (E_RNA) where: Base-Base interactions energy: -302.490 where: short stacking energy: -129.143 Base-Backbone interact. energy: 0.421 local terms energy: -141.457730 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -25.757 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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -440.741565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.741565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.798903 (E_RNA) where: Base-Base interactions energy: -299.374 where: short stacking energy: -111.871 Base-Backbone interact. energy: -0.510 local terms energy: -140.915147 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -444.606433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.606433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.159587 (E_RNA) where: Base-Base interactions energy: -309.057 where: short stacking energy: -124.764 Base-Backbone interact. energy: -0.212 local terms energy: -135.890217 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -23.536 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: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -403.720049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.720049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.942829 (E_RNA) where: Base-Base interactions energy: -262.652 where: short stacking energy: -109.411 Base-Backbone interact. energy: 0.947 local terms energy: -142.237732 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -398.800893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.800893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.289758 (E_RNA) where: Base-Base interactions energy: -271.769 where: short stacking energy: -120.834 Base-Backbone interact. energy: 2.790 local terms energy: -130.310378 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -590.677216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.677216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.783036 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.663 local terms energy: -179.067167 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -570.395215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.395215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.494733 (E_RNA) where: Base-Base interactions energy: -398.189 where: short stacking energy: -159.792 Base-Backbone interact. energy: -1.127 local terms energy: -171.178163 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -560.322112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.322112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.755344 (E_RNA) where: Base-Base interactions energy: -380.086 where: short stacking energy: -168.948 Base-Backbone interact. energy: -2.035 local terms energy: -178.634084 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -510.121264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.121264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.053025 (E_RNA) where: Base-Base interactions energy: -347.681 where: short stacking energy: -138.874 Base-Backbone interact. energy: 0.038 local terms energy: -163.409912 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -495.027845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.027845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.130456 (E_RNA) where: Base-Base interactions energy: -334.460 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.168 local terms energy: -160.502011 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -29.950 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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -454.874553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.874553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.275636 (E_RNA) where: Base-Base interactions energy: -319.469 where: short stacking energy: -122.432 Base-Backbone interact. energy: -0.342 local terms energy: -135.464669 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -21.871 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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -433.964310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.964310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.616287 (E_RNA) where: Base-Base interactions energy: -291.025 where: short stacking energy: -119.837 Base-Backbone interact. energy: -1.015 local terms energy: -142.575967 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -27.890 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: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -411.925638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.925638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.103594 (E_RNA) where: Base-Base interactions energy: -260.669 where: short stacking energy: -111.345 Base-Backbone interact. energy: 0.750 local terms energy: -152.184377 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -401.059085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.059085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.699002 (E_RNA) where: Base-Base interactions energy: -265.030 where: short stacking energy: -111.066 Base-Backbone interact. energy: 0.426 local terms energy: -137.095612 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -20.068 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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -391.902058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.902058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.538891 (E_RNA) where: Base-Base interactions energy: -259.166 where: short stacking energy: -110.489 Base-Backbone interact. energy: -0.135 local terms energy: -133.238105 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -593.228622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.228622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.591245 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -170.489 Base-Backbone interact. energy: 4.105 local terms energy: -177.701768 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -570.955104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.955104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.170884 (E_RNA) where: Base-Base interactions energy: -400.906 where: short stacking energy: -154.884 Base-Backbone interact. energy: 1.587 local terms energy: -171.852555 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -36.165 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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -525.350912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.350912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.215138 (E_RNA) where: Base-Base interactions energy: -359.190 where: short stacking energy: -145.244 Base-Backbone interact. energy: -3.087 local terms energy: -163.938397 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -37.954 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: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -518.817245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.817245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.210821 (E_RNA) where: Base-Base interactions energy: -357.010 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.923 local terms energy: -161.277820 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -486.205108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.205108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.640636 (E_RNA) where: Base-Base interactions energy: -338.706 where: short stacking energy: -138.706 Base-Backbone interact. energy: -0.335 local terms energy: -147.599179 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -31.271 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: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -502.126251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.126251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.410743 (E_RNA) where: Base-Base interactions energy: -350.196 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.819 local terms energy: -151.395890 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -439.704321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.704321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.773225 (E_RNA) where: Base-Base interactions energy: -296.473 where: short stacking energy: -124.123 Base-Backbone interact. energy: -0.240 local terms energy: -143.060077 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -22.668 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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -405.075444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.075444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.098072 (E_RNA) where: Base-Base interactions energy: -256.833 where: short stacking energy: -112.108 Base-Backbone interact. energy: -0.679 local terms energy: -147.585620 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -409.995767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.995767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.759614 (E_RNA) where: Base-Base interactions energy: -269.385 where: short stacking energy: -127.768 Base-Backbone interact. energy: -1.714 local terms energy: -139.661222 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -24.344 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: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -372.341963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.341963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.624573 (E_RNA) where: Base-Base interactions energy: -248.500 where: short stacking energy: -96.277 Base-Backbone interact. energy: -0.953 local terms energy: -123.172216 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -15.684 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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -586.073267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.073267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.397079 (E_RNA) where: Base-Base interactions energy: -410.757 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.105 local terms energy: -175.535187 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -42.591 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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -527.801039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.801039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.676568 (E_RNA) where: Base-Base interactions energy: -346.687 where: short stacking energy: -159.053 Base-Backbone interact. energy: -2.731 local terms energy: -179.258622 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -569.091241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.091241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.172456 (E_RNA) where: Base-Base interactions energy: -391.729 where: short stacking energy: -158.529 Base-Backbone interact. energy: -1.932 local terms energy: -175.511463 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -532.960397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.960397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.029623 (E_RNA) where: Base-Base interactions energy: -376.106 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.736 local terms energy: -156.187653 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -492.873235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.873235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.084576 (E_RNA) where: Base-Base interactions energy: -336.486 where: short stacking energy: -123.180 Base-Backbone interact. energy: -1.707 local terms energy: -154.891080 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -498.350821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.350821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.577580 (E_RNA) where: Base-Base interactions energy: -346.976 where: short stacking energy: -139.369 Base-Backbone interact. energy: 1.606 local terms energy: -153.207211 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -419.831723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.831723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.252410 (E_RNA) where: Base-Base interactions energy: -285.732 where: short stacking energy: -123.183 Base-Backbone interact. energy: -0.741 local terms energy: -133.779770 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -420.295863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.295863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.425449 (E_RNA) where: Base-Base interactions energy: -275.185 where: short stacking energy: -115.345 Base-Backbone interact. energy: -0.622 local terms energy: -144.618581 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -407.263450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.263450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.721721 (E_RNA) where: Base-Base interactions energy: -274.425 where: short stacking energy: -113.619 Base-Backbone interact. energy: -0.743 local terms energy: -132.554135 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -378.381146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.381146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.670669 (E_RNA) where: Base-Base interactions energy: -236.282 where: short stacking energy: -100.122 Base-Backbone interact. energy: -0.911 local terms energy: -141.478051 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -16.798 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: 24 Temperature: 0.900000 Total energy: -586.344497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.344497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.721877 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.375 local terms energy: -172.360828 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -39.701 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -543.353948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.353948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.873239 (E_RNA) where: Base-Base interactions energy: -372.409 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.828 local terms energy: -171.636079 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -588.726978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.726978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.746665 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -155.331 Base-Backbone interact. energy: 1.615 local terms energy: -162.412036 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -35.233 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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -530.153279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.153279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.734330 (E_RNA) where: Base-Base interactions energy: -364.273 where: short stacking energy: -163.037 Base-Backbone interact. energy: 0.688 local terms energy: -167.149525 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -489.582109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.582109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.143082 (E_RNA) where: Base-Base interactions energy: -334.172 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.285 local terms energy: -155.686161 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -482.412178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.412178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.653577 (E_RNA) where: Base-Base interactions energy: -317.214 where: short stacking energy: -122.947 Base-Backbone interact. energy: -1.354 local terms energy: -164.085172 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -456.515898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.515898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.769221 (E_RNA) where: Base-Base interactions energy: -311.382 where: short stacking energy: -124.260 Base-Backbone interact. energy: 2.142 local terms energy: -147.528740 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -424.754111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.754111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.134325 (E_RNA) where: Base-Base interactions energy: -283.754 where: short stacking energy: -120.929 Base-Backbone interact. energy: 0.691 local terms energy: -142.071112 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -392.262785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.262785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.541695 (E_RNA) where: Base-Base interactions energy: -263.346 where: short stacking energy: -97.397 Base-Backbone interact. energy: -0.471 local terms energy: -128.723873 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -16.835 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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -396.473421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.473421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.699764 (E_RNA) where: Base-Base interactions energy: -264.898 where: short stacking energy: -113.580 Base-Backbone interact. energy: 3.025 local terms energy: -134.827187 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -599.475762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.475762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.639506 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -169.444 Base-Backbone interact. energy: 2.981 local terms energy: -179.843966 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -588.482744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.482744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.553146 (E_RNA) where: Base-Base interactions energy: -421.551 where: short stacking energy: -175.736 Base-Backbone interact. energy: 8.593 local terms energy: -175.595336 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -543.082785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.082785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.778305 (E_RNA) where: Base-Base interactions energy: -377.920 where: short stacking energy: -150.247 Base-Backbone interact. energy: 0.569 local terms energy: -167.427308 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -528.166670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.166670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.521484 (E_RNA) where: Base-Base interactions energy: -376.270 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.410 local terms energy: -151.841125 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -499.406698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.406698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.721008 (E_RNA) where: Base-Base interactions energy: -362.803 where: short stacking energy: -143.739 Base-Backbone interact. energy: -0.898 local terms energy: -136.019337 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -26.056 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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -472.910498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.910498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.172661 (E_RNA) where: Base-Base interactions energy: -334.469 where: short stacking energy: -128.357 Base-Backbone interact. energy: -1.937 local terms energy: -136.766415 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -441.583783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.583783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.033210 (E_RNA) where: Base-Base interactions energy: -295.432 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.847 local terms energy: -145.754232 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -25.689 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: 25 Temperature: 1.250000 Total energy: -410.241819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.241819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.450327 (E_RNA) where: Base-Base interactions energy: -274.366 where: short stacking energy: -111.467 Base-Backbone interact. energy: -1.336 local terms energy: -134.747770 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -19.734 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: 25 Temperature: 1.300000 Total energy: -392.067242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.067242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.375781 (E_RNA) where: Base-Base interactions energy: -244.036 where: short stacking energy: -115.358 Base-Backbone interact. energy: -0.354 local terms energy: -147.985886 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -387.833369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.833369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.393432 (E_RNA) where: Base-Base interactions energy: -270.668 where: short stacking energy: -119.481 Base-Backbone interact. energy: -0.206 local terms energy: -117.520399 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -15.276 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: 26 Temperature: 0.900000 Total energy: -612.794455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.794455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.814854 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -178.730 Base-Backbone interact. energy: -2.775 local terms energy: -167.664719 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -595.043842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.043842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080923 (E_RNA) where: Base-Base interactions energy: -406.341 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.693 local terms energy: -188.046148 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -544.261753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.261753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.374571 (E_RNA) where: Base-Base interactions energy: -383.150 where: short stacking energy: -143.859 Base-Backbone interact. energy: -2.490 local terms energy: -158.734918 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -510.872393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.872393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.465136 (E_RNA) where: Base-Base interactions energy: -344.252 where: short stacking energy: -144.704 Base-Backbone interact. energy: -2.388 local terms energy: -165.824992 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -472.573061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.573061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.820459 (E_RNA) where: Base-Base interactions energy: -323.046 where: short stacking energy: -130.204 Base-Backbone interact. energy: -1.012 local terms energy: -148.762064 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -501.883798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.883798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.139270 (E_RNA) where: Base-Base interactions energy: -342.761 where: short stacking energy: -141.658 Base-Backbone interact. energy: -1.406 local terms energy: -157.971705 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -419.796830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.796830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.292111 (E_RNA) where: Base-Base interactions energy: -279.617 where: short stacking energy: -114.858 Base-Backbone interact. energy: -1.139 local terms energy: -139.535873 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -420.645091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.645091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.734206 (E_RNA) where: Base-Base interactions energy: -266.533 where: short stacking energy: -102.464 Base-Backbone interact. energy: -1.171 local terms energy: -153.030337 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -399.462119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.462119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.001257 (E_RNA) where: Base-Base interactions energy: -267.954 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.446 local terms energy: -131.601100 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -389.907721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.907721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.990967 (E_RNA) where: Base-Base interactions energy: -253.285 where: short stacking energy: -103.225 Base-Backbone interact. energy: -0.889 local terms energy: -135.816743 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -12.910 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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -599.584519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.584519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.734760 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -166.332 Base-Backbone interact. energy: 0.227 local terms energy: -181.967731 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -587.274837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.274837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.450745 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -171.439 Base-Backbone interact. energy: 1.684 local terms energy: -174.995779 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -37.050 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -581.813406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.813406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.967723 (E_RNA) where: Base-Base interactions energy: -412.022 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.621 local terms energy: -169.324630 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -499.313563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.313563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.410435 (E_RNA) where: Base-Base interactions energy: -342.625 where: short stacking energy: -136.178 Base-Backbone interact. energy: -0.304 local terms energy: -157.481927 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -484.360334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.360334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.726694 (E_RNA) where: Base-Base interactions energy: -329.915 where: short stacking energy: -142.913 Base-Backbone interact. energy: -1.368 local terms energy: -153.443634 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -31.379 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: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -512.278332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.278332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.786362 (E_RNA) where: Base-Base interactions energy: -350.476 where: short stacking energy: -149.302 Base-Backbone interact. energy: -1.868 local terms energy: -160.442279 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -446.639048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.639048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.036886 (E_RNA) where: Base-Base interactions energy: -284.679 where: short stacking energy: -127.476 Base-Backbone interact. energy: -2.110 local terms energy: -160.247998 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -33.062 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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -406.412447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.412447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.554672 (E_RNA) where: Base-Base interactions energy: -273.981 where: short stacking energy: -113.079 Base-Backbone interact. energy: -0.976 local terms energy: -131.597421 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -23.261 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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -413.803937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.803937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.167563 (E_RNA) where: Base-Base interactions energy: -282.931 where: short stacking energy: -114.962 Base-Backbone interact. energy: -1.075 local terms energy: -130.162035 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -22.916 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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -379.261979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.261979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.657545 (E_RNA) where: Base-Base interactions energy: -255.235 where: short stacking energy: -98.439 Base-Backbone interact. energy: 1.372 local terms energy: -125.794209 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -599.335830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.335830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.400087 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -176.357 Base-Backbone interact. energy: 0.793 local terms energy: -172.895382 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -46.231 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -574.733888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.733888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.961354 (E_RNA) where: Base-Base interactions energy: -389.850 where: short stacking energy: -153.755 Base-Backbone interact. energy: 0.269 local terms energy: -185.379936 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -566.680953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.680953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.695244 (E_RNA) where: Base-Base interactions energy: -390.829 where: short stacking energy: -149.627 Base-Backbone interact. energy: -0.670 local terms energy: -175.196439 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -492.005287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.005287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.782452 (E_RNA) where: Base-Base interactions energy: -330.498 where: short stacking energy: -138.948 Base-Backbone interact. energy: -1.554 local terms energy: -160.730644 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -34.221 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -482.886518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.886518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.974824 (E_RNA) where: Base-Base interactions energy: -328.363 where: short stacking energy: -138.915 Base-Backbone interact. energy: -2.111 local terms energy: -152.500990 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -482.996543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.996543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.115338 (E_RNA) where: Base-Base interactions energy: -345.995 where: short stacking energy: -129.751 Base-Backbone interact. energy: 1.054 local terms energy: -138.174611 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -437.464705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.464705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.754545 (E_RNA) where: Base-Base interactions energy: -290.267 where: short stacking energy: -121.007 Base-Backbone interact. energy: 0.522 local terms energy: -148.009426 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -421.811301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.811301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.939880 (E_RNA) where: Base-Base interactions energy: -276.031 where: short stacking energy: -107.881 Base-Backbone interact. energy: 0.593 local terms energy: -146.501606 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -458.385627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.385627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.457680 (E_RNA) where: Base-Base interactions energy: -318.533 where: short stacking energy: -118.838 Base-Backbone interact. energy: -1.960 local terms energy: -137.964821 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -31.263 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: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -386.056154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.056154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.394532 (E_RNA) where: Base-Base interactions energy: -259.181 where: short stacking energy: -101.057 Base-Backbone interact. energy: -2.702 local terms energy: -124.511147 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -11.559 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: 29 Temperature: 0.900000 Total energy: -588.001962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.001962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.311575 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -171.401 Base-Backbone interact. energy: 0.321 local terms energy: -172.582205 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -584.475592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.475592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.601935 (E_RNA) where: Base-Base interactions energy: -398.266 where: short stacking energy: -157.831 Base-Backbone interact. energy: -2.912 local terms energy: -183.423734 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -545.371095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.371095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.588048 (E_RNA) where: Base-Base interactions energy: -377.914 where: short stacking energy: -138.982 Base-Backbone interact. energy: 0.021 local terms energy: -167.694803 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -501.996044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.996044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.216999 (E_RNA) where: Base-Base interactions energy: -330.327 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.221 local terms energy: -171.668477 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -479.944846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.944846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.194180 (E_RNA) where: Base-Base interactions energy: -323.827 where: short stacking energy: -126.448 Base-Backbone interact. energy: -0.246 local terms energy: -157.121493 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -494.530282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.530282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.961194 (E_RNA) where: Base-Base interactions energy: -334.144 where: short stacking energy: -133.567 Base-Backbone interact. energy: 2.179 local terms energy: -162.996765 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -426.797839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.797839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.014275 (E_RNA) where: Base-Base interactions energy: -304.719 where: short stacking energy: -124.490 Base-Backbone interact. energy: 0.059 local terms energy: -122.354527 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -21.962 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: 29 Temperature: 1.250000 Total energy: -466.017812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.017812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.187789 (E_RNA) where: Base-Base interactions energy: -322.415 where: short stacking energy: -130.719 Base-Backbone interact. energy: -2.074 local terms energy: -141.698562 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -30.577 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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -410.488772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.488772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.539328 (E_RNA) where: Base-Base interactions energy: -277.709 where: short stacking energy: -98.764 Base-Backbone interact. energy: -0.014 local terms energy: -132.816167 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -21.063 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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -393.628942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.628942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.981817 (E_RNA) where: Base-Base interactions energy: -267.703 where: short stacking energy: -105.863 Base-Backbone interact. energy: -1.564 local terms energy: -124.715116 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -594.393150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.393150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.494379 (E_RNA) where: Base-Base interactions energy: -407.539 where: short stacking energy: -155.439 Base-Backbone interact. energy: -2.224 local terms energy: -184.731072 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -565.015042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.015042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.136778 (E_RNA) where: Base-Base interactions energy: -396.460 where: short stacking energy: -162.002 Base-Backbone interact. energy: -1.422 local terms energy: -167.254672 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -522.555765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.555765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.584624 (E_RNA) where: Base-Base interactions energy: -357.864 where: short stacking energy: -145.743 Base-Backbone interact. energy: -1.845 local terms energy: -162.876274 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -496.657119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.657119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.877976 (E_RNA) where: Base-Base interactions energy: -334.832 where: short stacking energy: -137.177 Base-Backbone interact. energy: -0.340 local terms energy: -161.705240 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -528.779565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.779565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.088163 (E_RNA) where: Base-Base interactions energy: -364.472 where: short stacking energy: -140.805 Base-Backbone interact. energy: -2.199 local terms energy: -162.417047 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -469.814252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.814252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.555695 (E_RNA) where: Base-Base interactions energy: -316.254 where: short stacking energy: -115.810 Base-Backbone interact. energy: -0.850 local terms energy: -153.451527 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -451.569052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.569052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.917896 (E_RNA) where: Base-Base interactions energy: -312.883 where: short stacking energy: -124.334 Base-Backbone interact. energy: -1.644 local terms energy: -137.390672 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -429.815755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.815755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.510456 (E_RNA) where: Base-Base interactions energy: -301.307 where: short stacking energy: -125.928 Base-Backbone interact. energy: -0.615 local terms energy: -129.589025 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -410.103393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.103393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.455552 (E_RNA) where: Base-Base interactions energy: -280.059 where: short stacking energy: -118.766 Base-Backbone interact. energy: -2.909 local terms energy: -127.487465 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -401.413919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.413919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.876602 (E_RNA) where: Base-Base interactions energy: -267.332 where: short stacking energy: -105.833 Base-Backbone interact. energy: -0.932 local terms energy: -133.612261 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -593.931223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.931223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.965499 (E_RNA) where: Base-Base interactions energy: -411.279 where: short stacking energy: -162.452 Base-Backbone interact. energy: -2.766 local terms energy: -179.920781 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -45.058 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -538.277847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.277847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.623683 (E_RNA) where: Base-Base interactions energy: -358.741 where: short stacking energy: -138.888 Base-Backbone interact. energy: -1.138 local terms energy: -178.745401 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -35.631 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: 31 Temperature: 1.000000 Total energy: -550.158396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.158396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.286285 (E_RNA) where: Base-Base interactions energy: -386.984 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.073 local terms energy: -163.229681 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -547.062815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.062815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383511 (E_RNA) where: Base-Base interactions energy: -379.158 where: short stacking energy: -155.363 Base-Backbone interact. energy: -1.785 local terms energy: -166.440110 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -469.998844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.998844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.115415 (E_RNA) where: Base-Base interactions energy: -323.414 where: short stacking energy: -142.679 Base-Backbone interact. energy: 0.816 local terms energy: -147.518073 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -487.820535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.820535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.928528 (E_RNA) where: Base-Base interactions energy: -338.516 where: short stacking energy: -145.351 Base-Backbone interact. energy: -0.793 local terms energy: -148.618883 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -492.867549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.867549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.869946 (E_RNA) where: Base-Base interactions energy: -335.337 where: short stacking energy: -145.309 Base-Backbone interact. energy: -1.282 local terms energy: -158.251303 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 2.002 (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: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -410.399633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.399633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.873535 (E_RNA) where: Base-Base interactions energy: -266.631 where: short stacking energy: -100.136 Base-Backbone interact. energy: -1.062 local terms energy: -143.180386 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -403.248848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.248848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.356277 (E_RNA) where: Base-Base interactions energy: -270.399 where: short stacking energy: -115.116 Base-Backbone interact. energy: -0.407 local terms energy: -132.549904 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -24.300 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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -383.387592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.387592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.985398 (E_RNA) where: Base-Base interactions energy: -263.811 where: short stacking energy: -98.190 Base-Backbone interact. energy: 0.693 local terms energy: -120.867438 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -13.570 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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -604.822531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.822531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.845266 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -157.585 Base-Backbone interact. energy: -2.075 local terms energy: -186.114445 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -551.078661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.078661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.106815 (E_RNA) where: Base-Base interactions energy: -383.069 where: short stacking energy: -140.002 Base-Backbone interact. energy: -1.376 local terms energy: -166.661781 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -583.744386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.744386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631852 (E_RNA) where: Base-Base interactions energy: -405.393 where: short stacking energy: -174.086 Base-Backbone interact. energy: -1.092 local terms energy: -178.147153 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -537.464183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.464183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.871786 (E_RNA) where: Base-Base interactions energy: -361.608 where: short stacking energy: -133.704 Base-Backbone interact. energy: -0.440 local terms energy: -175.823509 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -472.041964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.041964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.241094 (E_RNA) where: Base-Base interactions energy: -325.599 where: short stacking energy: -133.974 Base-Backbone interact. energy: -0.327 local terms energy: -146.315008 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -484.122215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.122215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.784726 (E_RNA) where: Base-Base interactions energy: -323.525 where: short stacking energy: -124.765 Base-Backbone interact. energy: -0.717 local terms energy: -160.542873 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -31.111 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: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -480.472797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.472797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.748393 (E_RNA) where: Base-Base interactions energy: -324.960 where: short stacking energy: -127.609 Base-Backbone interact. energy: -0.516 local terms energy: -156.273214 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -421.679182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.679182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.280872 (E_RNA) where: Base-Base interactions energy: -286.755 where: short stacking energy: -115.157 Base-Backbone interact. energy: -1.103 local terms energy: -134.422647 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -406.976748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.976748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.339133 (E_RNA) where: Base-Base interactions energy: -276.769 where: short stacking energy: -105.651 Base-Backbone interact. energy: -1.989 local terms energy: -128.581265 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -393.265234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.265234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.162187 (E_RNA) where: Base-Base interactions energy: -255.294 where: short stacking energy: -104.479 Base-Backbone interact. energy: 0.056 local terms energy: -138.923572 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -21.857 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: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -590.292241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.292241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.399025 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.241 local terms energy: -178.675614 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -580.516531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.516531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.625530 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -170.344 Base-Backbone interact. energy: -1.022 local terms energy: -168.471439 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -551.521742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.521742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.771037 (E_RNA) where: Base-Base interactions energy: -366.076 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.070 local terms energy: -185.624607 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -43.817 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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -555.391972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649351 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -164.001 Base-Backbone interact. energy: 2.285 local terms energy: -170.020600 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -501.105112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.105112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.355400 (E_RNA) where: Base-Base interactions energy: -338.103 where: short stacking energy: -141.017 Base-Backbone interact. energy: -0.595 local terms energy: -162.657426 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -483.235258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.235258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.376042 (E_RNA) where: Base-Base interactions energy: -323.446 where: short stacking energy: -144.534 Base-Backbone interact. energy: 0.633 local terms energy: -160.563554 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -450.150482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.150482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.710266 (E_RNA) where: Base-Base interactions energy: -298.696 where: short stacking energy: -126.021 Base-Backbone interact. energy: -1.390 local terms energy: -150.624387 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -408.422087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.422087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.952275 (E_RNA) where: Base-Base interactions energy: -280.245 where: short stacking energy: -118.895 Base-Backbone interact. energy: 0.374 local terms energy: -129.081140 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -19.310 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: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -419.478517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.478517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.816862 (E_RNA) where: Base-Base interactions energy: -297.317 where: short stacking energy: -122.333 Base-Backbone interact. energy: 0.960 local terms energy: -123.460005 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -27.296 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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -415.662454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.662454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.400201 (E_RNA) where: Base-Base interactions energy: -290.641 where: short stacking energy: -109.876 Base-Backbone interact. energy: 2.782 local terms energy: -128.541746 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -23.174 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: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -606.625916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.625916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.827610 (E_RNA) where: Base-Base interactions energy: -419.758 where: short stacking energy: -184.937 Base-Backbone interact. energy: -1.484 local terms energy: -185.586273 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -583.891698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.891698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.075810 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -171.211 Base-Backbone interact. energy: 0.979 local terms energy: -178.984926 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -562.474290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.731556 (E_RNA) where: Base-Base interactions energy: -390.316 where: short stacking energy: -156.849 Base-Backbone interact. energy: -1.020 local terms energy: -171.395580 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -527.638729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.638729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.717528 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -143.549 Base-Backbone interact. energy: -0.610 local terms energy: -155.498804 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -34.531 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: 34 Temperature: 1.100000 Total energy: -487.979735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.979735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.535190 (E_RNA) where: Base-Base interactions energy: -322.712 where: short stacking energy: -121.707 Base-Backbone interact. energy: -2.367 local terms energy: -163.456593 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -482.998270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.998270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.428615 (E_RNA) where: Base-Base interactions energy: -339.279 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.371 local terms energy: -143.778560 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -31.160 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -418.480385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.480385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.894102 (E_RNA) where: Base-Base interactions energy: -276.225 where: short stacking energy: -109.593 Base-Backbone interact. energy: -0.421 local terms energy: -142.248605 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -16.772 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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -446.276831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.276831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.782477 (E_RNA) where: Base-Base interactions energy: -308.789 where: short stacking energy: -132.634 Base-Backbone interact. energy: -1.059 local terms energy: -136.934961 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -24.149 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: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -418.615439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.615439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.799983 (E_RNA) where: Base-Base interactions energy: -281.336 where: short stacking energy: -119.106 Base-Backbone interact. energy: -0.715 local terms energy: -136.749514 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -26.894 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -397.335657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.335657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.685221 (E_RNA) where: Base-Base interactions energy: -253.296 where: short stacking energy: -107.465 Base-Backbone interact. energy: 0.764 local terms energy: -145.152587 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -25.717 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: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -605.786499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.786499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133810 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -171.460 Base-Backbone interact. energy: -1.059 local terms energy: -192.847486 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -49.301 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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -578.734415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.734415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.082577 (E_RNA) where: Base-Base interactions energy: -406.933 where: short stacking energy: -167.588 Base-Backbone interact. energy: 4.746 local terms energy: -176.895844 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -44.261 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: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -576.354372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.354372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663963 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -178.144 Base-Backbone interact. energy: 1.532 local terms energy: -167.222082 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -41.140 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: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -535.445745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.445745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.517074 (E_RNA) where: Base-Base interactions energy: -358.094 where: short stacking energy: -149.176 Base-Backbone interact. energy: 1.209 local terms energy: -178.632151 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -512.512213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.512213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.331740 (E_RNA) where: Base-Base interactions energy: -360.032 where: short stacking energy: -159.936 Base-Backbone interact. energy: -1.813 local terms energy: -151.485894 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -430.628269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.628269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.916599 (E_RNA) where: Base-Base interactions energy: -299.612 where: short stacking energy: -120.916 Base-Backbone interact. energy: -1.582 local terms energy: -129.722511 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -461.382170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.382170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.442868 (E_RNA) where: Base-Base interactions energy: -313.373 where: short stacking energy: -122.441 Base-Backbone interact. energy: -1.275 local terms energy: -146.794446 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -474.476965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.476965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.629689 (E_RNA) where: Base-Base interactions energy: -319.849 where: short stacking energy: -116.114 Base-Backbone interact. energy: -1.280 local terms energy: -153.500625 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -31.246 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: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -418.273145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.273145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.427212 (E_RNA) where: Base-Base interactions energy: -265.823 where: short stacking energy: -112.477 Base-Backbone interact. energy: -0.463 local terms energy: -152.141178 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -407.698157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.698157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.749921 (E_RNA) where: Base-Base interactions energy: -274.216 where: short stacking energy: -112.357 Base-Backbone interact. energy: -0.018 local terms energy: -133.515596 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -595.750790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.750790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.104685 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -175.466 Base-Backbone interact. energy: -0.598 local terms energy: -190.010449 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -46.596 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -589.796802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.796802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.874172 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -180.983 Base-Backbone interact. energy: -0.908 local terms energy: -185.063163 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -46.081 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: 36 Temperature: 1.000000 Total energy: -599.208674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.208674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325339 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -181.746 Base-Backbone interact. energy: 0.860 local terms energy: -179.604967 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -45.332 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: 36 Temperature: 1.050000 Total energy: -493.370637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.370637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.032665 (E_RNA) where: Base-Base interactions energy: -342.820 where: short stacking energy: -141.995 Base-Backbone interact. energy: -1.296 local terms energy: -149.916499 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -31.404 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -511.717382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.717382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.780890 (E_RNA) where: Base-Base interactions energy: -356.099 where: short stacking energy: -140.832 Base-Backbone interact. energy: -1.448 local terms energy: -154.234720 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -441.694241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.694241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.078000 (E_RNA) where: Base-Base interactions energy: -308.769 where: short stacking energy: -126.944 Base-Backbone interact. energy: -1.284 local terms energy: -133.024966 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -22.825 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: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -481.566485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.566485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.367903 (E_RNA) where: Base-Base interactions energy: -333.241 where: short stacking energy: -123.481 Base-Backbone interact. energy: -0.580 local terms energy: -148.547222 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -25.457 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: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -436.571513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.571513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.255218 (E_RNA) where: Base-Base interactions energy: -301.791 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.058 local terms energy: -135.405620 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -394.584782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.584782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.186950 (E_RNA) where: Base-Base interactions energy: -268.035 where: short stacking energy: -108.643 Base-Backbone interact. energy: -2.086 local terms energy: -125.066519 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -419.846320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.846320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.051975 (E_RNA) where: Base-Base interactions energy: -285.918 where: short stacking energy: -125.863 Base-Backbone interact. energy: -1.013 local terms energy: -133.121235 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -602.577036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961860 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.434 local terms energy: -183.276792 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -594.255795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.255795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.694727 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -172.419 Base-Backbone interact. energy: -1.358 local terms energy: -180.161297 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -46.672 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: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -594.215760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.215760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.348700 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -182.521 Base-Backbone interact. energy: -1.490 local terms energy: -176.789502 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -524.993165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.993165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.336394 (E_RNA) where: Base-Base interactions energy: -364.107 where: short stacking energy: -138.208 Base-Backbone interact. energy: 0.390 local terms energy: -161.618907 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -35.661 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: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -495.641755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.641755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.021808 (E_RNA) where: Base-Base interactions energy: -343.423 where: short stacking energy: -156.693 Base-Backbone interact. energy: -1.027 local terms energy: -151.572631 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -506.074919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.074919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.717456 (E_RNA) where: Base-Base interactions energy: -359.533 where: short stacking energy: -144.877 Base-Backbone interact. energy: -1.180 local terms energy: -146.005090 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -31.663 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: 37 Temperature: 1.200000 Total energy: -441.852238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.852238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.086551 (E_RNA) where: Base-Base interactions energy: -304.149 where: short stacking energy: -132.649 Base-Backbone interact. energy: -0.469 local terms energy: -137.468342 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -21.828 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: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -437.182112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.182112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.584350 (E_RNA) where: Base-Base interactions energy: -298.156 where: short stacking energy: -124.411 Base-Backbone interact. energy: -1.311 local terms energy: -138.117301 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -26.092 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: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -390.474284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.474284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.603022 (E_RNA) where: Base-Base interactions energy: -259.057 where: short stacking energy: -94.769 Base-Backbone interact. energy: -0.869 local terms energy: -130.676770 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -7.631 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -398.848928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.848928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.336068 (E_RNA) where: Base-Base interactions energy: -273.192 where: short stacking energy: -108.022 Base-Backbone interact. energy: -0.787 local terms energy: -125.357440 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -21.671 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: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -600.646436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.646436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.879432 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.653 local terms energy: -177.403237 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -584.091136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.091136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.289434 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -163.530 Base-Backbone interact. energy: -2.129 local terms energy: -180.644736 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -41.434 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: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -592.252606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.252606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.365269 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -174.894 Base-Backbone interact. energy: 2.611 local terms energy: -183.780031 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -533.454244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.454244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.819443 (E_RNA) where: Base-Base interactions energy: -358.392 where: short stacking energy: -145.139 Base-Backbone interact. energy: 0.470 local terms energy: -175.897193 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -533.492801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.492801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.963685 (E_RNA) where: Base-Base interactions energy: -371.725 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.868 local terms energy: -161.371114 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -491.216475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.216475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.725364 (E_RNA) where: Base-Base interactions energy: -341.049 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.618 local terms energy: -150.058967 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -38.228 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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -465.268358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.268358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.606371 (E_RNA) where: Base-Base interactions energy: -316.784 where: short stacking energy: -133.172 Base-Backbone interact. energy: -0.257 local terms energy: -148.565687 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -412.299151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.299151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.674665 (E_RNA) where: Base-Base interactions energy: -280.948 where: short stacking energy: -113.591 Base-Backbone interact. energy: -1.077 local terms energy: -130.650398 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -386.166761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.166761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.508445 (E_RNA) where: Base-Base interactions energy: -249.109 where: short stacking energy: -108.139 Base-Backbone interact. energy: 0.710 local terms energy: -138.109602 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -395.938736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.938736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.083219 (E_RNA) where: Base-Base interactions energy: -265.247 where: short stacking energy: -107.470 Base-Backbone interact. energy: 0.868 local terms energy: -131.704125 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -27.559 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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -608.037308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.037308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.279389 (E_RNA) where: Base-Base interactions energy: -417.929 where: short stacking energy: -159.514 Base-Backbone interact. energy: -2.029 local terms energy: -188.322079 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -597.670987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.670987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.725170 (E_RNA) where: Base-Base interactions energy: -399.641 where: short stacking energy: -165.772 Base-Backbone interact. energy: 1.017 local terms energy: -199.100653 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -47.649 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: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -559.282518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.282518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869677 (E_RNA) where: Base-Base interactions energy: -387.051 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.576 local terms energy: -172.242974 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -38.636 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -554.140007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.140007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.729311 (E_RNA) where: Base-Base interactions energy: -382.440 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.723 local terms energy: -171.566422 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -513.431141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.431141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.844972 (E_RNA) where: Base-Base interactions energy: -350.745 where: short stacking energy: -132.882 Base-Backbone interact. energy: 2.729 local terms energy: -165.829045 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -450.780763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.780763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.883884 (E_RNA) where: Base-Base interactions energy: -321.715 where: short stacking energy: -129.362 Base-Backbone interact. energy: -1.501 local terms energy: -127.667508 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -456.808468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.808468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.387230 (E_RNA) where: Base-Base interactions energy: -328.613 where: short stacking energy: -119.531 Base-Backbone interact. energy: -0.851 local terms energy: -127.923591 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -406.048059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.048059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.336534 (E_RNA) where: Base-Base interactions energy: -278.303 where: short stacking energy: -109.036 Base-Backbone interact. energy: -1.639 local terms energy: -126.394306 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -21.120 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: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -395.106754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.106754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.094340 (E_RNA) where: Base-Base interactions energy: -255.515 where: short stacking energy: -118.618 Base-Backbone interact. energy: -0.778 local terms energy: -139.801788 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -13.441 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: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -406.051433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.051433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.151832 (E_RNA) where: Base-Base interactions energy: -280.583 where: short stacking energy: -115.323 Base-Backbone interact. energy: 1.661 local terms energy: -128.229711 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -604.576124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.576124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.085510 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -176.286 Base-Backbone interact. energy: 0.609 local terms energy: -181.126007 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -43.087 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: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -595.590846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.590846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.154310 (E_RNA) where: Base-Base interactions energy: -409.946 where: short stacking energy: -166.940 Base-Backbone interact. energy: -1.244 local terms energy: -184.963942 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -46.347 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: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -579.069769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.069769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616887 (E_RNA) where: Base-Base interactions energy: -388.826 where: short stacking energy: -159.444 Base-Backbone interact. energy: -1.481 local terms energy: -189.309042 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -549.853330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.853330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145770 (E_RNA) where: Base-Base interactions energy: -392.961 where: short stacking energy: -163.996 Base-Backbone interact. energy: 0.169 local terms energy: -157.354129 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -512.317106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.317106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.421322 (E_RNA) where: Base-Base interactions energy: -349.095 where: short stacking energy: -130.955 Base-Backbone interact. energy: -2.509 local terms energy: -160.817297 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -452.553946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.553946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.150262 (E_RNA) where: Base-Base interactions energy: -309.284 where: short stacking energy: -130.846 Base-Backbone interact. energy: -0.168 local terms energy: -143.697771 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -28.522 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: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -459.248129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.248129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.458843 (E_RNA) where: Base-Base interactions energy: -323.263 where: short stacking energy: -137.971 Base-Backbone interact. energy: 0.161 local terms energy: -136.357450 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -29.919 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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -415.692786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.692786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.139871 (E_RNA) where: Base-Base interactions energy: -288.561 where: short stacking energy: -121.204 Base-Backbone interact. energy: 5.500 local terms energy: -133.079489 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -413.888624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.888624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.487759 (E_RNA) where: Base-Base interactions energy: -283.825 where: short stacking energy: -122.582 Base-Backbone interact. energy: 0.227 local terms energy: -130.889813 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -399.085069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.085069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.474103 (E_RNA) where: Base-Base interactions energy: -272.123 where: short stacking energy: -107.448 Base-Backbone interact. energy: -0.418 local terms energy: -126.933211 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -601.837941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.837941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.969796 (E_RNA) where: Base-Base interactions energy: -417.298 where: short stacking energy: -185.677 Base-Backbone interact. energy: -0.437 local terms energy: -184.235358 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -43.889 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: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -599.626009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.626009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.464635 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -167.566 Base-Backbone interact. energy: 0.228 local terms energy: -186.065698 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -577.120061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.120061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.354011 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -163.770 Base-Backbone interact. energy: -1.064 local terms energy: -168.776750 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -42.293 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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -559.593740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.593740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589303 (E_RNA) where: Base-Base interactions energy: -378.038 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.271 local terms energy: -182.280114 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -521.300765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.300765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.504854 (E_RNA) where: Base-Base interactions energy: -361.157 where: short stacking energy: -143.196 Base-Backbone interact. energy: -1.313 local terms energy: -159.035634 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -463.394486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.394486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.498274 (E_RNA) where: Base-Base interactions energy: -323.972 where: short stacking energy: -130.033 Base-Backbone interact. energy: -1.145 local terms energy: -138.381258 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -455.807608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.807608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.207028 (E_RNA) where: Base-Base interactions energy: -313.657 where: short stacking energy: -135.144 Base-Backbone interact. energy: -1.331 local terms energy: -141.218581 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -24.394 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: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -420.068719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.068719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.215532 (E_RNA) where: Base-Base interactions energy: -284.999 where: short stacking energy: -130.596 Base-Backbone interact. energy: -1.193 local terms energy: -134.023882 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -20.093 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: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -411.702035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.702035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.871544 (E_RNA) where: Base-Base interactions energy: -289.360 where: short stacking energy: -102.056 Base-Backbone interact. energy: -1.344 local terms energy: -121.166991 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -420.579717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.579717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.997713 (E_RNA) where: Base-Base interactions energy: -274.779 where: short stacking energy: -117.217 Base-Backbone interact. energy: -0.386 local terms energy: -145.832806 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -608.016399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.016399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.103342 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -185.247 Base-Backbone interact. energy: -0.100 local terms energy: -189.709931 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -595.783674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.783674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.020528 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -166.662 Base-Backbone interact. energy: 1.056 local terms energy: -187.243097 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -42.995 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: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -568.929043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.929043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.061059 (E_RNA) where: Base-Base interactions energy: -390.904 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.408 local terms energy: -177.749062 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -546.219609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.219609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.345801 (E_RNA) where: Base-Base interactions energy: -377.483 where: short stacking energy: -149.720 Base-Backbone interact. energy: -1.089 local terms energy: -167.773748 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -495.175870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.175870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.436288 (E_RNA) where: Base-Base interactions energy: -347.216 where: short stacking energy: -136.674 Base-Backbone interact. energy: -0.866 local terms energy: -147.354091 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -29.890 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: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -469.208325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.208325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.577870 (E_RNA) where: Base-Base interactions energy: -328.358 where: short stacking energy: -127.623 Base-Backbone interact. energy: -1.073 local terms energy: -140.147502 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -28.266 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: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -437.710134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.710134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.891479 (E_RNA) where: Base-Base interactions energy: -299.579 where: short stacking energy: -128.818 Base-Backbone interact. energy: 0.077 local terms energy: -138.388915 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -27.920 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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -446.467200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.467200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.769852 (E_RNA) where: Base-Base interactions energy: -306.328 where: short stacking energy: -114.899 Base-Backbone interact. energy: -0.951 local terms energy: -139.490750 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -428.817987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.817987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.227619 (E_RNA) where: Base-Base interactions energy: -286.960 where: short stacking energy: -108.183 Base-Backbone interact. energy: -1.647 local terms energy: -140.620741 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -375.916031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.916031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.666393 (E_RNA) where: Base-Base interactions energy: -250.951 where: short stacking energy: -104.544 Base-Backbone interact. energy: -1.081 local terms energy: -124.633996 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -20.775 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: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -605.294845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.294845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.351339 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -185.193 Base-Backbone interact. energy: -0.434 local terms energy: -182.773935 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -589.803201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.803201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.414077 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -167.068 Base-Backbone interact. energy: -1.479 local terms energy: -188.767112 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -43.709 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: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -572.185588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.185588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.302033 (E_RNA) where: Base-Base interactions energy: -397.041 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.784 local terms energy: -174.477185 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -43.651 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: 43 Temperature: 1.050000 Total energy: -545.413511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.413511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729279 (E_RNA) where: Base-Base interactions energy: -381.694 where: short stacking energy: -151.679 Base-Backbone interact. energy: -2.664 local terms energy: -161.371466 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -34.505 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: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -494.976857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.976857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.452044 (E_RNA) where: Base-Base interactions energy: -318.234 where: short stacking energy: -136.252 Base-Backbone interact. energy: -1.180 local terms energy: -176.038179 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -39.481 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: 43 Temperature: 1.150000 Total energy: -495.933934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.933934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.297630 (E_RNA) where: Base-Base interactions energy: -329.874 where: short stacking energy: -143.799 Base-Backbone interact. energy: 2.835 local terms energy: -169.259482 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -40.443 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: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -452.328240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.328240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.498052 (E_RNA) where: Base-Base interactions energy: -311.185 where: short stacking energy: -133.141 Base-Backbone interact. energy: -0.187 local terms energy: -141.126585 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -415.871120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.871120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.244226 (E_RNA) where: Base-Base interactions energy: -283.196 where: short stacking energy: -126.000 Base-Backbone interact. energy: -0.500 local terms energy: -132.548805 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -445.327243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.327243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.294050 (E_RNA) where: Base-Base interactions energy: -294.452 where: short stacking energy: -115.050 Base-Backbone interact. energy: -2.440 local terms energy: -149.402627 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -382.170988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.170988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.299482 (E_RNA) where: Base-Base interactions energy: -246.062 where: short stacking energy: -94.374 Base-Backbone interact. energy: -1.317 local terms energy: -134.920776 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -18.101 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: 44 Temperature: 0.900000 Total energy: -604.522047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.522047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.775722 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -173.880 Base-Backbone interact. energy: -0.974 local terms energy: -181.228715 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -588.984338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.984338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.259967 (E_RNA) where: Base-Base interactions energy: -404.244 where: short stacking energy: -175.447 Base-Backbone interact. energy: -1.467 local terms energy: -183.548482 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -555.928123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.115540 (E_RNA) where: Base-Base interactions energy: -377.306 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.158 local terms energy: -178.652371 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -43.367 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: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -535.021542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.021542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.539242 (E_RNA) where: Base-Base interactions energy: -383.015 where: short stacking energy: -145.918 Base-Backbone interact. energy: -0.949 local terms energy: -151.575181 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -502.755382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.755382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.936564 (E_RNA) where: Base-Base interactions energy: -344.614 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.981 local terms energy: -157.341653 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -479.534458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.534458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.553927 (E_RNA) where: Base-Base interactions energy: -347.618 where: short stacking energy: -146.842 Base-Backbone interact. energy: 1.335 local terms energy: -133.270869 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -417.076037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.076037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.114314 (E_RNA) where: Base-Base interactions energy: -277.480 where: short stacking energy: -105.679 Base-Backbone interact. energy: -0.856 local terms energy: -138.777790 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -428.723494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.723494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.199162 (E_RNA) where: Base-Base interactions energy: -296.420 where: short stacking energy: -127.605 Base-Backbone interact. energy: 0.740 local terms energy: -133.519630 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -419.767401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.767401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.971809 (E_RNA) where: Base-Base interactions energy: -294.503 where: short stacking energy: -119.297 Base-Backbone interact. energy: -0.862 local terms energy: -124.606104 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -29.656 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -411.198107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.198107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.476393 (E_RNA) where: Base-Base interactions energy: -282.966 where: short stacking energy: -102.246 Base-Backbone interact. energy: 0.314 local terms energy: -128.824294 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -603.468996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.468996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.141061 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -172.149 Base-Backbone interact. energy: -1.822 local terms energy: -173.825074 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -37.188 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -578.767195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.767195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.116596 (E_RNA) where: Base-Base interactions energy: -395.700 where: short stacking energy: -169.810 Base-Backbone interact. energy: 0.434 local terms energy: -183.850246 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -41.455 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: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -568.054709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.406496 (E_RNA) where: Base-Base interactions energy: -402.283 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.256 local terms energy: -165.867802 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -45.359 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: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -530.657498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.657498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.098251 (E_RNA) where: Base-Base interactions energy: -358.175 where: short stacking energy: -139.013 Base-Backbone interact. energy: -2.042 local terms energy: -170.881337 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -538.021203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.021203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.623714 (E_RNA) where: Base-Base interactions energy: -366.640 where: short stacking energy: -148.539 Base-Backbone interact. energy: -1.472 local terms energy: -170.512066 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -37.387 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: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -492.230957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.230957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.274982 (E_RNA) where: Base-Base interactions energy: -348.336 where: short stacking energy: -130.109 Base-Backbone interact. energy: -0.861 local terms energy: -143.078205 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -430.737802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.737802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.865805 (E_RNA) where: Base-Base interactions energy: -311.024 where: short stacking energy: -132.307 Base-Backbone interact. energy: -1.484 local terms energy: -118.358047 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -26.539 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: 45 Temperature: 1.250000 Total energy: -419.365747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.365747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.761733 (E_RNA) where: Base-Base interactions energy: -270.841 where: short stacking energy: -122.092 Base-Backbone interact. energy: -1.670 local terms energy: -147.249881 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -428.844712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.844712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.088328 (E_RNA) where: Base-Base interactions energy: -291.303 where: short stacking energy: -124.144 Base-Backbone interact. energy: 2.104 local terms energy: -139.889652 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -384.879586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.879586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.420552 (E_RNA) where: Base-Base interactions energy: -264.067 where: short stacking energy: -92.701 Base-Backbone interact. energy: 3.494 local terms energy: -125.847508 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -588.588234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.588234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.727836 (E_RNA) where: Base-Base interactions energy: -405.627 where: short stacking energy: -165.029 Base-Backbone interact. energy: 0.463 local terms energy: -183.563937 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -43.166 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: 46 Temperature: 0.950000 Total energy: -594.382289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.382289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390215 (E_RNA) where: Base-Base interactions energy: -407.124 where: short stacking energy: -165.838 Base-Backbone interact. energy: 0.375 local terms energy: -187.641123 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -44.199 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: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -571.280112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.280112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.614401 (E_RNA) where: Base-Base interactions energy: -394.386 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.532 local terms energy: -176.696786 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -551.824319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.824319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.890809 (E_RNA) where: Base-Base interactions energy: -387.465 where: short stacking energy: -155.121 Base-Backbone interact. energy: -1.550 local terms energy: -162.874947 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -43.148 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: 46 Temperature: 1.100000 Total energy: -501.686276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.686276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.758949 (E_RNA) where: Base-Base interactions energy: -341.051 where: short stacking energy: -157.199 Base-Backbone interact. energy: 3.756 local terms energy: -164.464192 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -502.165613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.165613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.191904 (E_RNA) where: Base-Base interactions energy: -341.694 where: short stacking energy: -132.583 Base-Backbone interact. energy: -1.362 local terms energy: -159.136308 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -433.949307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.949307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.297472 (E_RNA) where: Base-Base interactions energy: -282.755 where: short stacking energy: -112.337 Base-Backbone interact. energy: -0.701 local terms energy: -150.842023 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -456.248918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.248918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.790653 (E_RNA) where: Base-Base interactions energy: -312.876 where: short stacking energy: -120.054 Base-Backbone interact. energy: -1.408 local terms energy: -142.506707 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -22.227 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: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -421.516465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.516465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.932869 (E_RNA) where: Base-Base interactions energy: -287.759 where: short stacking energy: -119.464 Base-Backbone interact. energy: -1.207 local terms energy: -132.966874 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -20.091 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -411.189268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.189268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.498124 (E_RNA) where: Base-Base interactions energy: -284.430 where: short stacking energy: -127.754 Base-Backbone interact. energy: 0.198 local terms energy: -127.266428 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -24.385 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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -579.471204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.471204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142688 (E_RNA) where: Base-Base interactions energy: -399.471 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.884 local terms energy: -179.787251 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.237 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: 47 Temperature: 0.950000 Total energy: -580.965311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.965311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.627168 (E_RNA) where: Base-Base interactions energy: -405.565 where: short stacking energy: -167.617 Base-Backbone interact. energy: 1.996 local terms energy: -178.058661 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -42.201 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: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -574.049981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.049981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.386404 (E_RNA) where: Base-Base interactions energy: -411.583 where: short stacking energy: -179.815 Base-Backbone interact. energy: -1.176 local terms energy: -161.627533 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -548.700443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.700443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.857006 (E_RNA) where: Base-Base interactions energy: -385.884 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.347 local terms energy: -162.626435 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -508.298390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.298390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.864000 (E_RNA) where: Base-Base interactions energy: -354.944 where: short stacking energy: -145.321 Base-Backbone interact. energy: -1.267 local terms energy: -152.653279 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -494.663529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.663529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.867437 (E_RNA) where: Base-Base interactions energy: -325.398 where: short stacking energy: -138.137 Base-Backbone interact. energy: 0.717 local terms energy: -170.186882 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -38.662 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: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -429.591384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.591384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.110491 (E_RNA) where: Base-Base interactions energy: -278.745 where: short stacking energy: -126.449 Base-Backbone interact. energy: 2.020 local terms energy: -153.385180 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -23.306 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: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -421.428564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.428564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.124115 (E_RNA) where: Base-Base interactions energy: -291.642 where: short stacking energy: -121.478 Base-Backbone interact. energy: -0.288 local terms energy: -130.193971 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -25.518 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -400.164378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.164378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.818143 (E_RNA) where: Base-Base interactions energy: -277.782 where: short stacking energy: -113.050 Base-Backbone interact. energy: 2.028 local terms energy: -125.064173 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -26.862 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: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -387.826814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.826814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.539686 (E_RNA) where: Base-Base interactions energy: -260.184 where: short stacking energy: -99.993 Base-Backbone interact. energy: -1.473 local terms energy: -126.882738 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -602.250680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.250680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.473709 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -172.722 Base-Backbone interact. energy: -1.111 local terms energy: -187.642215 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -573.430783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.430783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.762949 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -164.807 Base-Backbone interact. energy: -1.685 local terms energy: -170.183975 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -574.655611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.655611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.868042 (E_RNA) where: Base-Base interactions energy: -404.509 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.433 local terms energy: -169.926016 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -561.715465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.715465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.918289 (E_RNA) where: Base-Base interactions energy: -400.234 where: short stacking energy: -164.977 Base-Backbone interact. energy: -1.160 local terms energy: -160.524313 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -36.178 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: 48 Temperature: 1.100000 Total energy: -513.522868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.522868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.077629 (E_RNA) where: Base-Base interactions energy: -358.813 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.746 local terms energy: -154.518513 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -468.658757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.658757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.765991 (E_RNA) where: Base-Base interactions energy: -316.751 where: short stacking energy: -133.051 Base-Backbone interact. energy: -0.093 local terms energy: -151.921922 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -32.883 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: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -427.888713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.888713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.432793 (E_RNA) where: Base-Base interactions energy: -318.733 where: short stacking energy: -121.488 Base-Backbone interact. energy: 0.679 local terms energy: -110.378593 where: bonds (distance) C4'-P energy: -7.694 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -22.595 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: 48 Temperature: 1.250000 Total energy: -448.088846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.088846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.433578 (E_RNA) where: Base-Base interactions energy: -293.852 where: short stacking energy: -131.564 Base-Backbone interact. energy: -0.937 local terms energy: -153.643794 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -425.918770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.918770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.299341 (E_RNA) where: Base-Base interactions energy: -278.774 where: short stacking energy: -119.069 Base-Backbone interact. energy: -2.108 local terms energy: -145.417483 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -25.848 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: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -393.693045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.693045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.795706 (E_RNA) where: Base-Base interactions energy: -248.495 where: short stacking energy: -115.218 Base-Backbone interact. energy: 0.476 local terms energy: -148.776397 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -585.806542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.806542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.847539 (E_RNA) where: Base-Base interactions energy: -417.382 where: short stacking energy: -179.923 Base-Backbone interact. energy: 1.477 local terms energy: -169.942754 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -569.249793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.249793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.353406 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.850 local terms energy: -177.932766 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -33.195 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -551.323666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.563835 (E_RNA) where: Base-Base interactions energy: -367.642 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.504 local terms energy: -183.418216 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -36.905 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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -532.084832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.084832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.517897 (E_RNA) where: Base-Base interactions energy: -367.283 where: short stacking energy: -150.954 Base-Backbone interact. energy: -1.323 local terms energy: -163.912289 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -41.206 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: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -529.454221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.454221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228595 (E_RNA) where: Base-Base interactions energy: -363.186 where: short stacking energy: -136.257 Base-Backbone interact. energy: -1.612 local terms energy: -165.431123 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -451.274080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.274080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.648500 (E_RNA) where: Base-Base interactions energy: -294.984 where: short stacking energy: -134.720 Base-Backbone interact. energy: -0.791 local terms energy: -155.873954 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -27.569 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: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -447.728269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.728269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.858169 (E_RNA) where: Base-Base interactions energy: -308.816 where: short stacking energy: -135.287 Base-Backbone interact. energy: 0.626 local terms energy: -139.667984 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -27.640 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -425.821649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.821649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.375259 (E_RNA) where: Base-Base interactions energy: -287.035 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.901 local terms energy: -138.439369 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -426.405616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.405616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.623930 (E_RNA) where: Base-Base interactions energy: -293.325 where: short stacking energy: -117.980 Base-Backbone interact. energy: 0.195 local terms energy: -133.493507 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -19.308 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -406.852742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.852742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.503502 (E_RNA) where: Base-Base interactions energy: -281.366 where: short stacking energy: -112.757 Base-Backbone interact. energy: -0.192 local terms energy: -127.945960 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -604.142153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.142153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.330284 (E_RNA) where: Base-Base interactions energy: -417.731 where: short stacking energy: -171.102 Base-Backbone interact. energy: -1.250 local terms energy: -185.349211 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -45.530 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: 50 Temperature: 0.950000 Total energy: -584.858417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.858417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.222805 (E_RNA) where: Base-Base interactions energy: -407.885 where: short stacking energy: -162.882 Base-Backbone interact. energy: -2.160 local terms energy: -175.177724 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -34.847 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: 50 Temperature: 1.000000 Total energy: -564.897134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.275414 (E_RNA) where: Base-Base interactions energy: -386.159 where: short stacking energy: -152.945 Base-Backbone interact. energy: -2.478 local terms energy: -176.638063 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -558.531456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.531456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.776791 (E_RNA) where: Base-Base interactions energy: -396.143 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.012 local terms energy: -162.622303 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -488.994872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.994872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.289897 (E_RNA) where: Base-Base interactions energy: -351.163 where: short stacking energy: -130.416 Base-Backbone interact. energy: -0.011 local terms energy: -138.115551 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -31.811 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -482.313039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.313039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.776931 (E_RNA) where: Base-Base interactions energy: -335.371 where: short stacking energy: -135.041 Base-Backbone interact. energy: 0.604 local terms energy: -148.010246 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -443.381760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.381760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.611957 (E_RNA) where: Base-Base interactions energy: -295.924 where: short stacking energy: -123.087 Base-Backbone interact. energy: -1.003 local terms energy: -146.684801 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -428.756855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.756855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.825719 (E_RNA) where: Base-Base interactions energy: -282.772 where: short stacking energy: -116.386 Base-Backbone interact. energy: -0.469 local terms energy: -145.584943 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -415.988456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.988456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.039907 (E_RNA) where: Base-Base interactions energy: -290.393 where: short stacking energy: -111.437 Base-Backbone interact. energy: -1.279 local terms energy: -124.367943 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -18.511 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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -393.715144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.715144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.816221 (E_RNA) where: Base-Base interactions energy: -273.459 where: short stacking energy: -114.543 Base-Backbone interact. energy: 0.071 local terms energy: -120.427824 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -607.719485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.719485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.990580 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -181.993 Base-Backbone interact. energy: -0.700 local terms energy: -182.681065 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -555.272161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.272161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.458395 (E_RNA) where: Base-Base interactions energy: -382.608 where: short stacking energy: -158.390 Base-Backbone interact. energy: -1.928 local terms energy: -170.922590 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -566.531432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.531432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.701997 (E_RNA) where: Base-Base interactions energy: -410.116 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.411 local terms energy: -156.174606 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -559.064260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.064260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.392872 (E_RNA) where: Base-Base interactions energy: -393.186 where: short stacking energy: -148.143 Base-Backbone interact. energy: -2.949 local terms energy: -163.257400 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -506.278633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.278633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.546683 (E_RNA) where: Base-Base interactions energy: -355.604 where: short stacking energy: -142.821 Base-Backbone interact. energy: 0.169 local terms energy: -151.111561 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -483.620056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.620056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.087813 (E_RNA) where: Base-Base interactions energy: -320.177 where: short stacking energy: -125.878 Base-Backbone interact. energy: -1.105 local terms energy: -162.805746 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -421.751385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.751385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.053800 (E_RNA) where: Base-Base interactions energy: -272.036 where: short stacking energy: -120.137 Base-Backbone interact. energy: -1.007 local terms energy: -149.010870 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -32.604 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: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -439.418397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.418397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.830761 (E_RNA) where: Base-Base interactions energy: -300.576 where: short stacking energy: -121.784 Base-Backbone interact. energy: 1.280 local terms energy: -140.534512 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -25.254 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: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -405.655863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.655863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.661475 (E_RNA) where: Base-Base interactions energy: -272.333 where: short stacking energy: -123.639 Base-Backbone interact. energy: 0.318 local terms energy: -134.646310 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -29.909 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: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -380.158731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.158731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.337855 (E_RNA) where: Base-Base interactions energy: -263.411 where: short stacking energy: -98.557 Base-Backbone interact. energy: 0.827 local terms energy: -117.753204 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -21.411 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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -616.637892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.637892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.701613 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -173.743 Base-Backbone interact. energy: -0.264 local terms energy: -190.283263 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -47.357 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: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -563.452140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.452140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.653343 (E_RNA) where: Base-Base interactions energy: -393.029 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.691 local terms energy: -169.933800 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -35.110 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -575.501645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.501645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.941512 (E_RNA) where: Base-Base interactions energy: -401.007 where: short stacking energy: -167.645 Base-Backbone interact. energy: -1.227 local terms energy: -173.707666 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -42.126 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: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -549.303370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.303370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.460416 (E_RNA) where: Base-Base interactions energy: -391.615 where: short stacking energy: -137.421 Base-Backbone interact. energy: 1.279 local terms energy: -159.124649 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -534.452028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.452028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.839264 (E_RNA) where: Base-Base interactions energy: -371.730 where: short stacking energy: -150.142 Base-Backbone interact. energy: -2.148 local terms energy: -160.960596 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -484.167278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.167278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.367473 (E_RNA) where: Base-Base interactions energy: -340.243 where: short stacking energy: -131.848 Base-Backbone interact. energy: -0.877 local terms energy: -143.248101 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -480.870395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.870395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.128994 (E_RNA) where: Base-Base interactions energy: -330.058 where: short stacking energy: -134.375 Base-Backbone interact. energy: 0.703 local terms energy: -151.774116 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -420.362826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.362826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.491561 (E_RNA) where: Base-Base interactions energy: -282.953 where: short stacking energy: -104.782 Base-Backbone interact. energy: -1.411 local terms energy: -136.127552 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -410.623058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.623058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.005487 (E_RNA) where: Base-Base interactions energy: -278.860 where: short stacking energy: -105.818 Base-Backbone interact. energy: -0.776 local terms energy: -131.369338 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -382.235246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.235246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.404480 (E_RNA) where: Base-Base interactions energy: -255.559 where: short stacking energy: -107.580 Base-Backbone interact. energy: 0.115 local terms energy: -126.960340 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -19.887 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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -606.765002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.765002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.123203 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -179.678 Base-Backbone interact. energy: -1.705 local terms energy: -179.932182 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -561.948794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.948794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.165766 (E_RNA) where: Base-Base interactions energy: -390.983 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.556 local terms energy: -170.626769 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -34.967 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: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -562.793515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.793515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.908341 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.945 local terms energy: -169.524722 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -43.587 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: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -549.168961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.168961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.453275 (E_RNA) where: Base-Base interactions energy: -385.705 where: short stacking energy: -151.749 Base-Backbone interact. energy: 0.182 local terms energy: -163.930577 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -536.976668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.976668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.123752 (E_RNA) where: Base-Base interactions energy: -372.878 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.706 local terms energy: -163.539339 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -31.795 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: 53 Temperature: 1.150000 Total energy: -491.820109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.820109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.201148 (E_RNA) where: Base-Base interactions energy: -331.823 where: short stacking energy: -139.462 Base-Backbone interact. energy: -1.852 local terms energy: -158.526298 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -460.645942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.645942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.862283 (E_RNA) where: Base-Base interactions energy: -321.919 where: short stacking energy: -127.950 Base-Backbone interact. energy: 0.882 local terms energy: -139.825010 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -31.006 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -429.695096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.695096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.467391 (E_RNA) where: Base-Base interactions energy: -295.653 where: short stacking energy: -114.617 Base-Backbone interact. energy: -1.459 local terms energy: -133.354715 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -20.484 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: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -398.872808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.872808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.320750 (E_RNA) where: Base-Base interactions energy: -267.390 where: short stacking energy: -102.320 Base-Backbone interact. energy: -1.169 local terms energy: -130.761084 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -386.732154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.732154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.805207 (E_RNA) where: Base-Base interactions energy: -257.585 where: short stacking energy: -106.925 Base-Backbone interact. energy: 0.979 local terms energy: -130.198718 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -24.935 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: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -596.497969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.497969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.625537 (E_RNA) where: Base-Base interactions energy: -402.437 where: short stacking energy: -169.171 Base-Backbone interact. energy: -2.724 local terms energy: -191.464688 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -45.199 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -587.032029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.277959 (E_RNA) where: Base-Base interactions energy: -411.287 where: short stacking energy: -173.558 Base-Backbone interact. energy: -1.843 local terms energy: -174.147786 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -544.848441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.848441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.418772 (E_RNA) where: Base-Base interactions energy: -372.525 where: short stacking energy: -145.536 Base-Backbone interact. energy: -0.699 local terms energy: -172.194882 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -42.935 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: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -566.888078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.888078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.805681 (E_RNA) where: Base-Base interactions energy: -399.253 where: short stacking energy: -161.890 Base-Backbone interact. energy: 0.337 local terms energy: -168.890040 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -40.528 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: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -521.082482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.082482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.225739 (E_RNA) where: Base-Base interactions energy: -366.702 where: short stacking energy: -141.349 Base-Backbone interact. energy: -0.247 local terms energy: -154.276284 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -470.630722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.630722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.898598 (E_RNA) where: Base-Base interactions energy: -316.130 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.224 local terms energy: -154.544578 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -477.624986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.624986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.361419 (E_RNA) where: Base-Base interactions energy: -330.074 where: short stacking energy: -117.573 Base-Backbone interact. energy: -0.458 local terms energy: -147.829645 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -454.964449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.964449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.215378 (E_RNA) where: Base-Base interactions energy: -314.186 where: short stacking energy: -118.661 Base-Backbone interact. energy: 4.243 local terms energy: -145.272167 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -26.875 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: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -406.148715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.148715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.695369 (E_RNA) where: Base-Base interactions energy: -281.306 where: short stacking energy: -110.113 Base-Backbone interact. energy: -0.654 local terms energy: -124.735829 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -23.694 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: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -385.763755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.763755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.087356 (E_RNA) where: Base-Base interactions energy: -256.164 where: short stacking energy: -101.102 Base-Backbone interact. energy: 0.868 local terms energy: -130.790735 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -603.942255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.942255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.982499 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -173.491 Base-Backbone interact. energy: -1.689 local terms energy: -182.014809 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -570.596353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.596353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.780293 (E_RNA) where: Base-Base interactions energy: -392.682 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.729 local terms energy: -177.369434 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -552.414055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.414055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.574075 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -156.393 Base-Backbone interact. energy: -0.813 local terms energy: -157.917253 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -34.483 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: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -542.829240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.829240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936459 (E_RNA) where: Base-Base interactions energy: -373.509 where: short stacking energy: -154.113 Base-Backbone interact. energy: 0.912 local terms energy: -170.339300 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -560.428046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.428046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.588336 (E_RNA) where: Base-Base interactions energy: -399.495 where: short stacking energy: -156.457 Base-Backbone interact. energy: -1.958 local terms energy: -159.134869 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -37.326 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: 55 Temperature: 1.150000 Total energy: -492.817612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.817612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.035434 (E_RNA) where: Base-Base interactions energy: -328.905 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.960 local terms energy: -163.171239 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -36.088 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: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -468.693624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.693624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.963629 (E_RNA) where: Base-Base interactions energy: -311.957 where: short stacking energy: -126.502 Base-Backbone interact. energy: -0.150 local terms energy: -156.856502 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -443.695180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.695180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.281251 (E_RNA) where: Base-Base interactions energy: -319.641 where: short stacking energy: -134.208 Base-Backbone interact. energy: 2.533 local terms energy: -127.173619 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -390.259135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.259135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.566876 (E_RNA) where: Base-Base interactions energy: -256.720 where: short stacking energy: -106.974 Base-Backbone interact. energy: -0.773 local terms energy: -133.074557 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -396.433300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.433300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.915698 (E_RNA) where: Base-Base interactions energy: -265.655 where: short stacking energy: -116.029 Base-Backbone interact. energy: 1.361 local terms energy: -132.622002 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -29.979 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: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -614.588812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.588812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.620773 (E_RNA) where: Base-Base interactions energy: -429.826 where: short stacking energy: -180.676 Base-Backbone interact. energy: -0.968 local terms energy: -183.826669 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -49.525 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: 56 Temperature: 0.950000 Total energy: -577.801388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.801388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.058082 (E_RNA) where: Base-Base interactions energy: -409.772 where: short stacking energy: -163.016 Base-Backbone interact. energy: -1.104 local terms energy: -167.182762 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -582.074373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.074373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.125913 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.791 local terms energy: -175.223369 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -561.098518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.346922 (E_RNA) where: Base-Base interactions energy: -389.468 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.328 local terms energy: -171.551202 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -511.186799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.186799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.436178 (E_RNA) where: Base-Base interactions energy: -345.844 where: short stacking energy: -154.459 Base-Backbone interact. energy: -1.098 local terms energy: -164.494406 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -533.020008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.020008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.205943 (E_RNA) where: Base-Base interactions energy: -366.298 where: short stacking energy: -138.244 Base-Backbone interact. energy: -0.559 local terms energy: -166.349006 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -463.441724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.441724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.516801 (E_RNA) where: Base-Base interactions energy: -320.005 where: short stacking energy: -136.295 Base-Backbone interact. energy: -0.946 local terms energy: -142.565640 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -422.885429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.885429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.148465 (E_RNA) where: Base-Base interactions energy: -292.514 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.253 local terms energy: -130.380714 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -29.899 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: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -420.041426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.041426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.373040 (E_RNA) where: Base-Base interactions energy: -288.492 where: short stacking energy: -123.043 Base-Backbone interact. energy: -0.977 local terms energy: -130.904111 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -19.583 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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -381.594106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.594106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.047050 (E_RNA) where: Base-Base interactions energy: -256.265 where: short stacking energy: -102.435 Base-Backbone interact. energy: -0.488 local terms energy: -125.294581 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -611.353773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.353773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.444651 (E_RNA) where: Base-Base interactions energy: -428.221 where: short stacking energy: -184.718 Base-Backbone interact. energy: -0.896 local terms energy: -182.327721 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -50.396 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: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -580.394050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.394050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.476897 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.797 local terms energy: -177.385560 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -562.251946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.443872 (E_RNA) where: Base-Base interactions energy: -395.442 where: short stacking energy: -159.482 Base-Backbone interact. energy: -1.076 local terms energy: -165.925794 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -518.177548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.177548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.338359 (E_RNA) where: Base-Base interactions energy: -365.804 where: short stacking energy: -152.317 Base-Backbone interact. energy: 0.872 local terms energy: -153.405879 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -525.979284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.979284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.594643 (E_RNA) where: Base-Base interactions energy: -378.681 where: short stacking energy: -146.308 Base-Backbone interact. energy: 0.372 local terms energy: -148.286054 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -511.249486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.249486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.484173 (E_RNA) where: Base-Base interactions energy: -359.124 where: short stacking energy: -143.562 Base-Backbone interact. energy: -0.038 local terms energy: -152.321673 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -456.680178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.680178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.827194 (E_RNA) where: Base-Base interactions energy: -312.029 where: short stacking energy: -124.161 Base-Backbone interact. energy: -0.549 local terms energy: -144.248885 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -26.156 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -407.436887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.436887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.547640 (E_RNA) where: Base-Base interactions energy: -276.551 where: short stacking energy: -122.434 Base-Backbone interact. energy: 0.950 local terms energy: -131.947216 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -416.915698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.915698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.228147 (E_RNA) where: Base-Base interactions energy: -260.403 where: short stacking energy: -126.677 Base-Backbone interact. energy: -2.085 local terms energy: -154.740272 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -370.400887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.400887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.865817 (E_RNA) where: Base-Base interactions energy: -244.978 where: short stacking energy: -105.724 Base-Backbone interact. energy: 0.286 local terms energy: -126.173142 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -619.370730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.370730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.836929 (E_RNA) where: Base-Base interactions energy: -421.998 where: short stacking energy: -183.606 Base-Backbone interact. energy: -0.499 local terms energy: -197.339696 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -51.106 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: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -569.532182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.532182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.693115 (E_RNA) where: Base-Base interactions energy: -392.718 where: short stacking energy: -156.625 Base-Backbone interact. energy: 1.864 local terms energy: -178.839614 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -42.516 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -552.233552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.233552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.891281 (E_RNA) where: Base-Base interactions energy: -386.893 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.907 local terms energy: -165.090968 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -36.345 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -538.304876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.304876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.374077 (E_RNA) where: Base-Base interactions energy: -353.040 where: short stacking energy: -152.661 Base-Backbone interact. energy: -2.054 local terms energy: -183.280307 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -513.902019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.902019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.034889 (E_RNA) where: Base-Base interactions energy: -355.496 where: short stacking energy: -149.252 Base-Backbone interact. energy: -1.310 local terms energy: -157.229285 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -515.997863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.997863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.250054 (E_RNA) where: Base-Base interactions energy: -356.520 where: short stacking energy: -149.115 Base-Backbone interact. energy: -1.516 local terms energy: -158.213474 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -42.357 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: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -439.449150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.449150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.486883 (E_RNA) where: Base-Base interactions energy: -306.426 where: short stacking energy: -129.017 Base-Backbone interact. energy: -0.338 local terms energy: -132.722381 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -451.279038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.279038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.461586 (E_RNA) where: Base-Base interactions energy: -301.977 where: short stacking energy: -131.167 Base-Backbone interact. energy: -2.200 local terms energy: -147.284511 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -37.806 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: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -439.777136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.777136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.168900 (E_RNA) where: Base-Base interactions energy: -302.181 where: short stacking energy: -123.302 Base-Backbone interact. energy: -0.334 local terms energy: -137.654072 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -21.926 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: 58 Temperature: 1.350000 Total energy: -394.313536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.313536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.716372 (E_RNA) where: Base-Base interactions energy: -249.811 where: short stacking energy: -109.214 Base-Backbone interact. energy: 1.073 local terms energy: -145.978342 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -605.869721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.869721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.968731 (E_RNA) where: Base-Base interactions energy: -433.991 where: short stacking energy: -176.408 Base-Backbone interact. energy: 2.523 local terms energy: -174.501166 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -573.932328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.013751 (E_RNA) where: Base-Base interactions energy: -393.827 where: short stacking energy: -166.120 Base-Backbone interact. energy: 1.630 local terms energy: -181.816973 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -41.647 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -562.432582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.432582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554836 (E_RNA) where: Base-Base interactions energy: -384.812 where: short stacking energy: -156.205 Base-Backbone interact. energy: -1.297 local terms energy: -176.445552 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -524.375446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.375446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.525277 (E_RNA) where: Base-Base interactions energy: -347.254 where: short stacking energy: -138.378 Base-Backbone interact. energy: -3.523 local terms energy: -173.747811 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -34.023 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: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -511.349144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.349144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.424619 (E_RNA) where: Base-Base interactions energy: -356.647 where: short stacking energy: -135.712 Base-Backbone interact. energy: -1.231 local terms energy: -153.546227 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -31.796 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: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -550.350650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.350650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.562837 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -157.487 Base-Backbone interact. energy: 0.504 local terms energy: -172.528454 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -42.344 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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -426.247336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.247336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.539739 (E_RNA) where: Base-Base interactions energy: -285.759 where: short stacking energy: -129.077 Base-Backbone interact. energy: -0.954 local terms energy: -139.826044 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -29.778 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -452.214722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.214722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.624980 (E_RNA) where: Base-Base interactions energy: -288.835 where: short stacking energy: -130.657 Base-Backbone interact. energy: -0.639 local terms energy: -163.151550 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -30.957 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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -418.578891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.578891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.007263 (E_RNA) where: Base-Base interactions energy: -297.261 where: short stacking energy: -124.913 Base-Backbone interact. energy: -1.652 local terms energy: -120.094292 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -383.481555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.481555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.571066 (E_RNA) where: Base-Base interactions energy: -254.428 where: short stacking energy: -101.560 Base-Backbone interact. energy: -0.253 local terms energy: -128.889950 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -18.991 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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -606.197137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.197137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.351259 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -173.458 Base-Backbone interact. energy: -0.842 local terms energy: -175.821904 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -571.988547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.988547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.229164 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.532 local terms energy: -168.461449 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -42.239 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: 60 Temperature: 1.000000 Total energy: -556.011363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.011363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.347551 (E_RNA) where: Base-Base interactions energy: -390.078 where: short stacking energy: -155.522 Base-Backbone interact. energy: 0.584 local terms energy: -166.853489 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -519.373114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.373114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.593674 (E_RNA) where: Base-Base interactions energy: -349.901 where: short stacking energy: -148.332 Base-Backbone interact. energy: -1.430 local terms energy: -168.261824 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -516.923781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.923781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.003087 (E_RNA) where: Base-Base interactions energy: -359.229 where: short stacking energy: -151.977 Base-Backbone interact. energy: 0.144 local terms energy: -157.918177 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -35.876 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: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -518.408227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.408227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.613644 (E_RNA) where: Base-Base interactions energy: -373.057 where: short stacking energy: -140.773 Base-Backbone interact. energy: -0.580 local terms energy: -144.976672 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -420.876706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.876706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.310852 (E_RNA) where: Base-Base interactions energy: -285.800 where: short stacking energy: -123.030 Base-Backbone interact. energy: 0.412 local terms energy: -135.923106 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -423.932580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.932580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.108337 (E_RNA) where: Base-Base interactions energy: -297.366 where: short stacking energy: -124.894 Base-Backbone interact. energy: 0.710 local terms energy: -127.452640 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -423.322753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.322753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.533415 (E_RNA) where: Base-Base interactions energy: -278.403 where: short stacking energy: -124.642 Base-Backbone interact. energy: -2.347 local terms energy: -142.783443 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -379.578570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.578570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.123706 (E_RNA) where: Base-Base interactions energy: -265.803 where: short stacking energy: -114.848 Base-Backbone interact. energy: -0.617 local terms energy: -113.704230 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -23.458 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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -603.235727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.235727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.346103 (E_RNA) where: Base-Base interactions energy: -415.180 where: short stacking energy: -166.923 Base-Backbone interact. energy: 0.071 local terms energy: -188.236364 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -561.023713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.023713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.497403 (E_RNA) where: Base-Base interactions energy: -401.122 where: short stacking energy: -155.562 Base-Backbone interact. energy: 1.248 local terms energy: -161.623945 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -559.646384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.646384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.938140 (E_RNA) where: Base-Base interactions energy: -382.656 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.093 local terms energy: -177.190002 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -538.970554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.970554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.300204 (E_RNA) where: Base-Base interactions energy: -360.452 where: short stacking energy: -152.865 Base-Backbone interact. energy: 0.276 local terms energy: -179.124823 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -512.787105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.787105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.216642 (E_RNA) where: Base-Base interactions energy: -357.740 where: short stacking energy: -157.507 Base-Backbone interact. energy: -2.360 local terms energy: -153.116684 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -529.327935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.327935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.212536 (E_RNA) where: Base-Base interactions energy: -370.351 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.656 local terms energy: -159.205016 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -456.098333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.098333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.326744 (E_RNA) where: Base-Base interactions energy: -304.407 where: short stacking energy: -125.967 Base-Backbone interact. energy: 2.838 local terms energy: -154.757727 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -23.643 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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -441.909936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.909936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.126519 (E_RNA) where: Base-Base interactions energy: -283.565 where: short stacking energy: -129.785 Base-Backbone interact. energy: -0.632 local terms energy: -157.930107 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -400.124182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.124182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.509735 (E_RNA) where: Base-Base interactions energy: -269.733 where: short stacking energy: -114.409 Base-Backbone interact. energy: -1.061 local terms energy: -129.715830 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -390.244492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.244492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.583502 (E_RNA) where: Base-Base interactions energy: -257.241 where: short stacking energy: -110.594 Base-Backbone interact. energy: 2.331 local terms energy: -135.674247 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -612.060968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.060968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.243074 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -166.644 Base-Backbone interact. energy: 1.072 local terms energy: -183.449365 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -44.230 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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -591.131235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.131235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.320183 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.853 local terms energy: -169.841416 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -559.300818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.300818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.419371 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -152.709 Base-Backbone interact. energy: -0.647 local terms energy: -170.038540 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -555.650933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.650933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806958 (E_RNA) where: Base-Base interactions energy: -393.448 where: short stacking energy: -155.655 Base-Backbone interact. energy: 3.375 local terms energy: -165.734032 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -543.837578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.837578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.023881 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -149.861 Base-Backbone interact. energy: 3.011 local terms energy: -167.592234 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -41.076 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: 62 Temperature: 1.150000 Total energy: -502.377496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.377496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.643254 (E_RNA) where: Base-Base interactions energy: -341.559 where: short stacking energy: -146.798 Base-Backbone interact. energy: 0.175 local terms energy: -161.259405 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -464.978347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.978347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.323898 (E_RNA) where: Base-Base interactions energy: -306.113 where: short stacking energy: -134.243 Base-Backbone interact. energy: -0.534 local terms energy: -158.676645 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -441.636357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.636357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.283499 (E_RNA) where: Base-Base interactions energy: -295.467 where: short stacking energy: -131.177 Base-Backbone interact. energy: -1.100 local terms energy: -145.716276 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -400.326104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.326104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.617820 (E_RNA) where: Base-Base interactions energy: -261.941 where: short stacking energy: -105.210 Base-Backbone interact. energy: -0.655 local terms energy: -138.022181 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -386.562479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.562479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.929180 (E_RNA) where: Base-Base interactions energy: -265.259 where: short stacking energy: -105.819 Base-Backbone interact. energy: -0.368 local terms energy: -121.302187 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -614.408250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.408250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.518937 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -174.681 Base-Backbone interact. energy: -0.700 local terms energy: -183.774562 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -46.027 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: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -583.023250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294599 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -153.935 Base-Backbone interact. energy: -1.972 local terms energy: -180.510551 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -40.910 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -547.811418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.811418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.924989 (E_RNA) where: Base-Base interactions energy: -386.743 where: short stacking energy: -153.495 Base-Backbone interact. energy: -1.182 local terms energy: -159.999604 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -558.929990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.929990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.998756 (E_RNA) where: Base-Base interactions energy: -382.658 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.842 local terms energy: -175.498809 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -558.611571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.611571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.644724 (E_RNA) where: Base-Base interactions energy: -384.445 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.295 local terms energy: -173.903976 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -501.077950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.077950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.410343 (E_RNA) where: Base-Base interactions energy: -360.008 where: short stacking energy: -148.148 Base-Backbone interact. energy: 1.148 local terms energy: -142.549888 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -30.640 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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -477.596519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.596519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.788307 (E_RNA) where: Base-Base interactions energy: -325.774 where: short stacking energy: -127.439 Base-Backbone interact. energy: -0.775 local terms energy: -151.239291 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -34.707 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: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -407.124639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.124639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.686435 (E_RNA) where: Base-Base interactions energy: -274.212 where: short stacking energy: -91.797 Base-Backbone interact. energy: -0.294 local terms energy: -133.180097 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -425.720327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.720327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.032228 (E_RNA) where: Base-Base interactions energy: -275.843 where: short stacking energy: -110.694 Base-Backbone interact. energy: -1.743 local terms energy: -148.446658 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -380.682860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.682860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.251252 (E_RNA) where: Base-Base interactions energy: -244.571 where: short stacking energy: -103.346 Base-Backbone interact. energy: -1.914 local terms energy: -134.767214 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -617.222243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.222243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.427172 (E_RNA) where: Base-Base interactions energy: -439.307 where: short stacking energy: -176.622 Base-Backbone interact. energy: -0.587 local terms energy: -177.533303 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -48.904 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -588.841480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.841480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.638660 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -170.497 Base-Backbone interact. energy: -1.386 local terms energy: -177.426075 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -578.859161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.859161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.084585 (E_RNA) where: Base-Base interactions energy: -402.088 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.629 local terms energy: -176.367712 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -44.268 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: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -550.464567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.464567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.580392 (E_RNA) where: Base-Base interactions energy: -390.084 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.950 local terms energy: -159.545852 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -36.213 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: 64 Temperature: 1.100000 Total energy: -542.221574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.221574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.673005 (E_RNA) where: Base-Base interactions energy: -386.343 where: short stacking energy: -162.382 Base-Backbone interact. energy: -1.389 local terms energy: -154.941678 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -493.880165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.880165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.205609 (E_RNA) where: Base-Base interactions energy: -350.416 where: short stacking energy: -145.875 Base-Backbone interact. energy: -0.551 local terms energy: -143.238488 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -27.992 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: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -490.353929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.353929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.773197 (E_RNA) where: Base-Base interactions energy: -326.327 where: short stacking energy: -135.934 Base-Backbone interact. energy: -2.153 local terms energy: -162.293004 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -36.882 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: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -411.133810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.133810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.844955 (E_RNA) where: Base-Base interactions energy: -278.413 where: short stacking energy: -120.316 Base-Backbone interact. energy: -1.051 local terms energy: -132.381145 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -408.765583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.765583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.966379 (E_RNA) where: Base-Base interactions energy: -267.922 where: short stacking energy: -118.026 Base-Backbone interact. energy: 6.020 local terms energy: -147.064807 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -26.232 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -397.778624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.778624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.053066 (E_RNA) where: Base-Base interactions energy: -280.723 where: short stacking energy: -113.096 Base-Backbone interact. energy: 0.448 local terms energy: -122.778152 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -602.429918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.429918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.011898 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -174.910 Base-Backbone interact. energy: -2.434 local terms energy: -173.689182 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -43.471 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: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -602.626188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.626188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.710251 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -178.610 Base-Backbone interact. energy: -1.243 local terms energy: -170.811250 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -558.717625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.717625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.926990 (E_RNA) where: Base-Base interactions energy: -384.362 where: short stacking energy: -147.213 Base-Backbone interact. energy: -1.477 local terms energy: -173.088161 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -550.577455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.577455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592576 (E_RNA) where: Base-Base interactions energy: -379.988 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.422 local terms energy: -170.182192 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -531.841622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.841622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.528181 (E_RNA) where: Base-Base interactions energy: -371.066 where: short stacking energy: -151.663 Base-Backbone interact. energy: 2.259 local terms energy: -163.721338 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -32.715 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: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -482.888363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.888363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.140730 (E_RNA) where: Base-Base interactions energy: -325.216 where: short stacking energy: -135.441 Base-Backbone interact. energy: -1.060 local terms energy: -156.864714 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -36.005 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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -472.008147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.008147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.223496 (E_RNA) where: Base-Base interactions energy: -333.516 where: short stacking energy: -146.957 Base-Backbone interact. energy: 2.414 local terms energy: -141.121523 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -399.173324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.173324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.124583 (E_RNA) where: Base-Base interactions energy: -266.695 where: short stacking energy: -121.631 Base-Backbone interact. energy: -1.914 local terms energy: -131.516096 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -21.972 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: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -420.426092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.426092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.693874 (E_RNA) where: Base-Base interactions energy: -294.421 where: short stacking energy: -117.251 Base-Backbone interact. energy: -1.559 local terms energy: -124.714347 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -389.882082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.882082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.175765 (E_RNA) where: Base-Base interactions energy: -267.951 where: short stacking energy: -112.226 Base-Backbone interact. energy: -1.304 local terms energy: -120.920627 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -25.446 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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -609.336200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.336200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627412 (E_RNA) where: Base-Base interactions energy: -424.752 where: short stacking energy: -179.429 Base-Backbone interact. energy: 4.525 local terms energy: -189.400623 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -594.883138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.260145 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -165.221 Base-Backbone interact. energy: -1.277 local terms energy: -180.498550 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -546.943149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.943149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.235953 (E_RNA) where: Base-Base interactions energy: -378.366 where: short stacking energy: -155.311 Base-Backbone interact. energy: 0.751 local terms energy: -169.620667 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -42.317 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: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -525.921049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.921049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.376797 (E_RNA) where: Base-Base interactions energy: -348.953 where: short stacking energy: -152.733 Base-Backbone interact. energy: -3.355 local terms energy: -174.069096 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -515.373336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.373336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.593375 (E_RNA) where: Base-Base interactions energy: -353.974 where: short stacking energy: -144.535 Base-Backbone interact. energy: -1.471 local terms energy: -160.148393 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -502.161160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.161160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.565829 (E_RNA) where: Base-Base interactions energy: -353.430 where: short stacking energy: -140.339 Base-Backbone interact. energy: 1.232 local terms energy: -150.368327 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -474.143639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.143639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.325186 (E_RNA) where: Base-Base interactions energy: -331.671 where: short stacking energy: -125.557 Base-Backbone interact. energy: -0.515 local terms energy: -142.139110 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -398.107961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.107961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.924709 (E_RNA) where: Base-Base interactions energy: -254.577 where: short stacking energy: -111.015 Base-Backbone interact. energy: -0.809 local terms energy: -143.538344 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -16.558 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: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -400.836823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.836823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.983973 (E_RNA) where: Base-Base interactions energy: -269.786 where: short stacking energy: -106.644 Base-Backbone interact. energy: -0.950 local terms energy: -130.247974 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -24.999 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: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -382.677414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.677414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.145307 (E_RNA) where: Base-Base interactions energy: -256.157 where: short stacking energy: -95.435 Base-Backbone interact. energy: -1.040 local terms energy: -125.948082 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -585.752809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.752809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.951442 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -169.533 Base-Backbone interact. energy: 1.777 local terms energy: -192.669947 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -591.402267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.402267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553668 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -164.877 Base-Backbone interact. energy: 0.898 local terms energy: -186.036351 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -551.779518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.779518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.369675 (E_RNA) where: Base-Base interactions energy: -380.316 where: short stacking energy: -151.846 Base-Backbone interact. energy: -0.396 local terms energy: -171.657410 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -541.784440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.784440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876604 (E_RNA) where: Base-Base interactions energy: -380.106 where: short stacking energy: -159.924 Base-Backbone interact. energy: 0.541 local terms energy: -162.311436 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -521.811110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.811110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.886764 (E_RNA) where: Base-Base interactions energy: -356.702 where: short stacking energy: -130.290 Base-Backbone interact. energy: -1.345 local terms energy: -163.839903 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -36.621 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: 67 Temperature: 1.150000 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: -492.400330 (E_RNA) where: Base-Base interactions energy: -342.476 where: short stacking energy: -139.732 Base-Backbone interact. energy: 1.135 local terms energy: -151.058840 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -511.376846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.376846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.029530 (E_RNA) where: Base-Base interactions energy: -363.920 where: short stacking energy: -141.661 Base-Backbone interact. energy: 0.221 local terms energy: -148.330299 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -415.932812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.932812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.156488 (E_RNA) where: Base-Base interactions energy: -277.958 where: short stacking energy: -111.085 Base-Backbone interact. energy: -2.038 local terms energy: -136.160365 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -23.392 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: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -395.604754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.604754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.846784 (E_RNA) where: Base-Base interactions energy: -266.041 where: short stacking energy: -102.666 Base-Backbone interact. energy: -1.391 local terms energy: -128.415051 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -396.934668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.934668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.139503 (E_RNA) where: Base-Base interactions energy: -258.668 where: short stacking energy: -109.341 Base-Backbone interact. energy: -2.605 local terms energy: -135.866593 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -21.922 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: 68 Temperature: 0.900000 Total energy: -598.385677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.458534 (E_RNA) where: Base-Base interactions energy: -417.360 where: short stacking energy: -170.631 Base-Backbone interact. energy: 1.220 local terms energy: -182.317720 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -554.857344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.857344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.086838 (E_RNA) where: Base-Base interactions energy: -378.500 where: short stacking energy: -149.440 Base-Backbone interact. energy: 4.034 local terms energy: -180.620450 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -37.879 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: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -568.574584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.574584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.790497 (E_RNA) where: Base-Base interactions energy: -386.659 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.778 local terms energy: -181.353465 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -40.571 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: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -530.810146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.810146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.003637 (E_RNA) where: Base-Base interactions energy: -359.584 where: short stacking energy: -143.874 Base-Backbone interact. energy: -1.220 local terms energy: -170.199770 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -32.097 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -508.473362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.473362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.594366 (E_RNA) where: Base-Base interactions energy: -351.883 where: short stacking energy: -133.009 Base-Backbone interact. energy: -1.855 local terms energy: -154.856911 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -520.809588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.809588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.176225 (E_RNA) where: Base-Base interactions energy: -354.970 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.831 local terms energy: -165.374401 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -34.868 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: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -465.012711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.012711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.250492 (E_RNA) where: Base-Base interactions energy: -294.942 where: short stacking energy: -133.127 Base-Backbone interact. energy: 0.092 local terms energy: -170.399767 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -484.999371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.999371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.199524 (E_RNA) where: Base-Base interactions energy: -346.830 where: short stacking energy: -131.764 Base-Backbone interact. energy: 0.081 local terms energy: -138.449889 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -27.263 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: 68 Temperature: 1.300000 Total energy: -398.975839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.975839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.553911 (E_RNA) where: Base-Base interactions energy: -278.029 where: short stacking energy: -110.626 Base-Backbone interact. energy: 0.820 local terms energy: -122.345136 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -374.651087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.651087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.957858 (E_RNA) where: Base-Base interactions energy: -264.983 where: short stacking energy: -106.352 Base-Backbone interact. energy: -0.497 local terms energy: -109.478212 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -12.399 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -594.660822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.660822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.921668 (E_RNA) where: Base-Base interactions energy: -409.127 where: short stacking energy: -165.392 Base-Backbone interact. energy: 0.632 local terms energy: -186.427004 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -38.447 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -580.120705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.120705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.277550 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -170.002 Base-Backbone interact. energy: 0.122 local terms energy: -181.615387 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -47.208 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: 69 Temperature: 1.000000 Total energy: -556.633136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.633136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.666698 (E_RNA) where: Base-Base interactions energy: -375.687 where: short stacking energy: -156.789 Base-Backbone interact. energy: 0.760 local terms energy: -181.739768 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -41.361 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: 69 Temperature: 1.050000 Total energy: -514.625316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.625316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.902691 (E_RNA) where: Base-Base interactions energy: -351.555 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.958 local terms energy: -162.389195 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -495.112979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.112979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.438502 (E_RNA) where: Base-Base interactions energy: -336.302 where: short stacking energy: -121.196 Base-Backbone interact. energy: -0.499 local terms energy: -158.637440 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -29.134 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -510.768617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.768617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.055745 (E_RNA) where: Base-Base interactions energy: -358.111 where: short stacking energy: -139.315 Base-Backbone interact. energy: -1.361 local terms energy: -151.583191 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -452.290245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.290245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.429814 (E_RNA) where: Base-Base interactions energy: -300.938 where: short stacking energy: -124.726 Base-Backbone interact. energy: -1.783 local terms energy: -149.709161 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -495.076916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.076916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.200336 (E_RNA) where: Base-Base interactions energy: -342.708 where: short stacking energy: -122.771 Base-Backbone interact. energy: -3.042 local terms energy: -149.449866 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -398.518017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.518017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.918762 (E_RNA) where: Base-Base interactions energy: -275.369 where: short stacking energy: -117.581 Base-Backbone interact. energy: -0.829 local terms energy: -122.720819 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -384.626848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.626848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.860367 (E_RNA) where: Base-Base interactions energy: -260.238 where: short stacking energy: -115.612 Base-Backbone interact. energy: -0.669 local terms energy: -123.953276 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -20.841 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: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -597.495723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.495723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.702371 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -180.055 Base-Backbone interact. energy: -0.287 local terms energy: -180.658287 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -591.826107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.038397 (E_RNA) where: Base-Base interactions energy: -407.472 where: short stacking energy: -166.529 Base-Backbone interact. energy: -1.661 local terms energy: -182.904876 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -46.031 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -566.296102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.296102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.493671 (E_RNA) where: Base-Base interactions energy: -381.227 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.494 local terms energy: -184.772953 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -526.945505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.945505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.980879 (E_RNA) where: Base-Base interactions energy: -364.271 where: short stacking energy: -136.809 Base-Backbone interact. energy: -0.469 local terms energy: -162.240992 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -36.910 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: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -469.641917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.641917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.226358 (E_RNA) where: Base-Base interactions energy: -319.572 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.824 local terms energy: -149.830595 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -30.666 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -510.556658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.556658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.885926 (E_RNA) where: Base-Base interactions energy: -350.797 where: short stacking energy: -154.584 Base-Backbone interact. energy: 2.447 local terms energy: -162.535410 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -497.793912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.793912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.042457 (E_RNA) where: Base-Base interactions energy: -352.533 where: short stacking energy: -141.792 Base-Backbone interact. energy: -0.180 local terms energy: -145.329553 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -29.330 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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -418.604610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.604610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.002979 (E_RNA) where: Base-Base interactions energy: -300.827 where: short stacking energy: -128.520 Base-Backbone interact. energy: -0.700 local terms energy: -117.475610 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -382.226612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.226612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.495515 (E_RNA) where: Base-Base interactions energy: -243.979 where: short stacking energy: -106.045 Base-Backbone interact. energy: -0.823 local terms energy: -137.693154 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -391.697685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.697685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.535625 (E_RNA) where: Base-Base interactions energy: -262.616 where: short stacking energy: -108.460 Base-Backbone interact. energy: -0.278 local terms energy: -129.640874 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -601.610241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.610241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.005693 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -169.252 Base-Backbone interact. energy: -1.243 local terms energy: -183.902608 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -42.435 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: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -576.095888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.095888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.619940 (E_RNA) where: Base-Base interactions energy: -407.085 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.536 local terms energy: -168.999128 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -584.923843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.923843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.151740 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -166.018 Base-Backbone interact. energy: 2.034 local terms energy: -180.543184 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -46.991 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: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -510.058929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.058929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.405399 (E_RNA) where: Base-Base interactions energy: -347.702 where: short stacking energy: -147.021 Base-Backbone interact. energy: -1.446 local terms energy: -161.257322 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -482.917454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.917454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.805365 (E_RNA) where: Base-Base interactions energy: -326.599 where: short stacking energy: -132.097 Base-Backbone interact. energy: -0.562 local terms energy: -156.644081 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -497.202274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.202274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.618361 (E_RNA) where: Base-Base interactions energy: -353.552 where: short stacking energy: -142.991 Base-Backbone interact. energy: -1.496 local terms energy: -142.569987 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -474.177764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.177764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.505292 (E_RNA) where: Base-Base interactions energy: -329.012 where: short stacking energy: -134.854 Base-Backbone interact. energy: -1.672 local terms energy: -143.821230 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -418.211776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.211776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.400713 (E_RNA) where: Base-Base interactions energy: -273.566 where: short stacking energy: -116.171 Base-Backbone interact. energy: -1.493 local terms energy: -144.341875 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -383.231608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.231608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.047961 (E_RNA) where: Base-Base interactions energy: -267.944 where: short stacking energy: -114.022 Base-Backbone interact. energy: -0.268 local terms energy: -115.835957 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -395.014576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.014576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.325796 (E_RNA) where: Base-Base interactions energy: -267.193 where: short stacking energy: -101.777 Base-Backbone interact. energy: 2.216 local terms energy: -130.349199 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -16.287 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: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -589.040549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.040549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.097937 (E_RNA) where: Base-Base interactions energy: -401.622 where: short stacking energy: -162.144 Base-Backbone interact. energy: -1.515 local terms energy: -185.961341 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -34.910 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: 72 Temperature: 0.950000 Total energy: -575.977078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368616 (E_RNA) where: Base-Base interactions energy: -393.259 where: short stacking energy: -165.865 Base-Backbone interact. energy: 1.248 local terms energy: -184.357611 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -578.555068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.555068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767327 (E_RNA) where: Base-Base interactions energy: -399.105 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.582 local terms energy: -179.080789 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -549.039729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.039729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.150755 (E_RNA) where: Base-Base interactions energy: -382.972 where: short stacking energy: -149.686 Base-Backbone interact. energy: 0.702 local terms energy: -166.881426 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -34.039 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -524.525775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.525775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.628156 (E_RNA) where: Base-Base interactions energy: -359.697 where: short stacking energy: -153.242 Base-Backbone interact. energy: 0.320 local terms energy: -165.250795 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.842 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: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -456.263501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.263501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.567543 (E_RNA) where: Base-Base interactions energy: -310.258 where: short stacking energy: -132.741 Base-Backbone interact. energy: -1.145 local terms energy: -145.164407 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -439.708124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.708124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.872911 (E_RNA) where: Base-Base interactions energy: -306.809 where: short stacking energy: -125.518 Base-Backbone interact. energy: 0.046 local terms energy: -133.110348 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -27.907 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: 72 Temperature: 1.250000 Total energy: -461.701362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.701362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.785580 (E_RNA) where: Base-Base interactions energy: -323.897 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.802 local terms energy: -138.087299 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -395.559486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.559486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.876107 (E_RNA) where: Base-Base interactions energy: -265.469 where: short stacking energy: -111.208 Base-Backbone interact. energy: -1.395 local terms energy: -129.012129 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -413.939469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.939469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.110299 (E_RNA) where: Base-Base interactions energy: -278.918 where: short stacking energy: -133.255 Base-Backbone interact. energy: -1.447 local terms energy: -133.745047 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -25.275 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: 73 Temperature: 0.900000 Total energy: -607.172349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.172349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.259593 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -180.240 Base-Backbone interact. energy: 0.780 local terms energy: -181.464118 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -43.197 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: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -579.537550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.537550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.805555 (E_RNA) where: Base-Base interactions energy: -407.365 where: short stacking energy: -169.182 Base-Backbone interact. energy: 2.042 local terms energy: -174.482195 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -542.990116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.990116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.130849 (E_RNA) where: Base-Base interactions energy: -370.592 where: short stacking energy: -147.451 Base-Backbone interact. energy: -0.372 local terms energy: -172.166669 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -532.306189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.306189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.847147 (E_RNA) where: Base-Base interactions energy: -359.533 where: short stacking energy: -142.772 Base-Backbone interact. energy: -2.896 local terms energy: -170.417607 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -35.413 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: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -518.023197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.023197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.296342 (E_RNA) where: Base-Base interactions energy: -356.688 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.683 local terms energy: -160.924900 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -459.972001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.972001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.304071 (E_RNA) where: Base-Base interactions energy: -296.574 where: short stacking energy: -124.966 Base-Backbone interact. energy: -1.441 local terms energy: -162.288717 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -31.841 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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -442.943673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.943673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.989629 (E_RNA) where: Base-Base interactions energy: -305.851 where: short stacking energy: -132.247 Base-Backbone interact. energy: -1.148 local terms energy: -135.989852 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -472.492946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.492946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.124312 (E_RNA) where: Base-Base interactions energy: -327.264 where: short stacking energy: -130.234 Base-Backbone interact. energy: 1.237 local terms energy: -147.097674 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -398.678797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.678797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.777907 (E_RNA) where: Base-Base interactions energy: -273.902 where: short stacking energy: -112.503 Base-Backbone interact. energy: -1.344 local terms energy: -123.532146 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -23.511 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: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -411.023918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.023918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.181102 (E_RNA) where: Base-Base interactions energy: -273.268 where: short stacking energy: -117.513 Base-Backbone interact. energy: -2.585 local terms energy: -135.327819 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -25.353 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: 74 Temperature: 0.900000 Total energy: -607.457605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.630045 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -165.353 Base-Backbone interact. energy: -1.481 local terms energy: -183.025843 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -42.820 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -578.992186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.992186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.324272 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -169.642 Base-Backbone interact. energy: 0.482 local terms energy: -170.304412 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -545.625433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.625433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.650394 (E_RNA) where: Base-Base interactions energy: -386.350 where: short stacking energy: -163.627 Base-Backbone interact. energy: -1.100 local terms energy: -158.199826 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -561.694680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.694680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.855095 (E_RNA) where: Base-Base interactions energy: -387.436 where: short stacking energy: -152.104 Base-Backbone interact. energy: 0.762 local terms energy: -175.180830 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -476.388489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.388489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.585051 (E_RNA) where: Base-Base interactions energy: -324.963 where: short stacking energy: -136.510 Base-Backbone interact. energy: -0.504 local terms energy: -151.118247 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -496.022921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.022921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.449137 (E_RNA) where: Base-Base interactions energy: -345.656 where: short stacking energy: -131.727 Base-Backbone interact. energy: 0.203 local terms energy: -150.995592 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -471.357993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.357993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.619626 (E_RNA) where: Base-Base interactions energy: -325.565 where: short stacking energy: -123.160 Base-Backbone interact. energy: -1.615 local terms energy: -144.439340 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -448.700322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.700322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.913272 (E_RNA) where: Base-Base interactions energy: -296.343 where: short stacking energy: -123.379 Base-Backbone interact. energy: -1.256 local terms energy: -151.314138 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -419.721472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.721472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.915890 (E_RNA) where: Base-Base interactions energy: -286.463 where: short stacking energy: -114.594 Base-Backbone interact. energy: 2.468 local terms energy: -135.920884 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -375.740485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.740485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.077330 (E_RNA) where: Base-Base interactions energy: -259.301 where: short stacking energy: -113.325 Base-Backbone interact. energy: -0.485 local terms energy: -119.291341 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -614.993952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.993952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.293879 (E_RNA) where: Base-Base interactions energy: -431.083 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.970 local terms energy: -183.240475 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -555.928134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.060448 (E_RNA) where: Base-Base interactions energy: -388.625 where: short stacking energy: -154.974 Base-Backbone interact. energy: -1.334 local terms energy: -166.101817 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -560.430201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.430201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539818 (E_RNA) where: Base-Base interactions energy: -398.644 where: short stacking energy: -164.164 Base-Backbone interact. energy: 4.016 local terms energy: -165.911254 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -546.864456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.864456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.890645 (E_RNA) where: Base-Base interactions energy: -380.765 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.189 local terms energy: -165.936418 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -38.234 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: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -496.659282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.659282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.905071 (E_RNA) where: Base-Base interactions energy: -349.448 where: short stacking energy: -137.549 Base-Backbone interact. energy: -1.219 local terms energy: -146.237788 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -479.632866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.632866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.844075 (E_RNA) where: Base-Base interactions energy: -336.954 where: short stacking energy: -119.245 Base-Backbone interact. energy: 2.507 local terms energy: -145.397522 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -480.836374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.836374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.266356 (E_RNA) where: Base-Base interactions energy: -333.636 where: short stacking energy: -121.706 Base-Backbone interact. energy: -0.117 local terms energy: -147.513043 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -403.106652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.106652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.304741 (E_RNA) where: Base-Base interactions energy: -277.628 where: short stacking energy: -111.021 Base-Backbone interact. energy: 0.280 local terms energy: -125.956283 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -20.876 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: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -426.444128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.444128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.076904 (E_RNA) where: Base-Base interactions energy: -294.644 where: short stacking energy: -123.565 Base-Backbone interact. energy: 0.396 local terms energy: -132.829097 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -23.998 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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -392.552050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.552050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.795191 (E_RNA) where: Base-Base interactions energy: -275.149 where: short stacking energy: -131.188 Base-Backbone interact. energy: 0.234 local terms energy: -117.880592 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -24.321 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: 76 Temperature: 0.900000 Total energy: -589.212516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.212516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.391782 (E_RNA) where: Base-Base interactions energy: -415.810 where: short stacking energy: -169.202 Base-Backbone interact. energy: 0.290 local terms energy: -173.871836 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -42.584 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -583.044502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.044502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.261954 (E_RNA) where: Base-Base interactions energy: -417.449 where: short stacking energy: -172.921 Base-Backbone interact. energy: 2.926 local terms energy: -168.739453 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -44.307 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: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -538.362329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.362329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.476954 (E_RNA) where: Base-Base interactions energy: -377.283 where: short stacking energy: -153.939 Base-Backbone interact. energy: -1.823 local terms energy: -159.370822 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -525.708867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.708867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.168010 (E_RNA) where: Base-Base interactions energy: -373.246 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.345 local terms energy: -152.576682 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -506.115131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.115131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.549481 (E_RNA) where: Base-Base interactions energy: -344.292 where: short stacking energy: -142.077 Base-Backbone interact. energy: -1.080 local terms energy: -161.177555 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -39.819 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: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -481.837896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.837896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.148322 (E_RNA) where: Base-Base interactions energy: -320.957 where: short stacking energy: -126.583 Base-Backbone interact. energy: -1.621 local terms energy: -159.571036 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -476.031223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.031223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.220828 (E_RNA) where: Base-Base interactions energy: -311.570 where: short stacking energy: -122.820 Base-Backbone interact. energy: -1.192 local terms energy: -163.459223 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -400.237542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.237542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.882301 (E_RNA) where: Base-Base interactions energy: -268.109 where: short stacking energy: -117.067 Base-Backbone interact. energy: -0.508 local terms energy: -132.265899 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -436.504191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.504191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.853182 (E_RNA) where: Base-Base interactions energy: -307.423 where: short stacking energy: -123.703 Base-Backbone interact. energy: 0.085 local terms energy: -129.515172 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -395.673910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.673910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.364198 (E_RNA) where: Base-Base interactions energy: -268.819 where: short stacking energy: -106.104 Base-Backbone interact. energy: -0.734 local terms energy: -126.811236 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -22.637 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: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -601.470459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.470459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.475836 (E_RNA) where: Base-Base interactions energy: -426.670 where: short stacking energy: -174.045 Base-Backbone interact. energy: -1.017 local terms energy: -173.788522 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -587.344162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.344162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605982 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -157.176 Base-Backbone interact. energy: -1.208 local terms energy: -173.185416 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -567.789417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.789417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.259130 (E_RNA) where: Base-Base interactions energy: -388.224 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.330 local terms energy: -179.705701 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -40.997 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -532.930431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.930431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.664735 (E_RNA) where: Base-Base interactions energy: -352.782 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.745 local terms energy: -180.137633 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -508.760445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.760445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.188704 (E_RNA) where: Base-Base interactions energy: -355.022 where: short stacking energy: -147.138 Base-Backbone interact. energy: 1.826 local terms energy: -155.993518 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -503.579018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.579018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.351847 (E_RNA) where: Base-Base interactions energy: -345.971 where: short stacking energy: -140.048 Base-Backbone interact. energy: -1.725 local terms energy: -156.656222 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -34.028 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: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -471.687472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.687472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.356246 (E_RNA) where: Base-Base interactions energy: -329.242 where: short stacking energy: -135.033 Base-Backbone interact. energy: -0.831 local terms energy: -142.284098 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -26.993 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: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -420.703583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.703583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.812815 (E_RNA) where: Base-Base interactions energy: -287.103 where: short stacking energy: -101.040 Base-Backbone interact. energy: -1.495 local terms energy: -132.214317 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -457.332896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.332896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.949632 (E_RNA) where: Base-Base interactions energy: -331.618 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.668 local terms energy: -125.663858 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -26.162 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: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -397.153309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.153309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.363580 (E_RNA) where: Base-Base interactions energy: -274.112 where: short stacking energy: -113.010 Base-Backbone interact. energy: 0.185 local terms energy: -123.436355 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -603.145653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.145653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.538736 (E_RNA) where: Base-Base interactions energy: -421.137 where: short stacking energy: -173.602 Base-Backbone interact. energy: -1.038 local terms energy: -181.364274 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -47.038 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -577.861718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.861718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054822 (E_RNA) where: Base-Base interactions energy: -394.121 where: short stacking energy: -158.276 Base-Backbone interact. energy: -1.286 local terms energy: -182.647063 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -570.806716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.806716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.888874 (E_RNA) where: Base-Base interactions energy: -393.652 where: short stacking energy: -174.075 Base-Backbone interact. energy: 1.694 local terms energy: -178.930896 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -529.241223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.241223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.548514 (E_RNA) where: Base-Base interactions energy: -371.517 where: short stacking energy: -159.159 Base-Backbone interact. energy: 0.567 local terms energy: -158.598690 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -30.663 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: 78 Temperature: 1.100000 Total energy: -521.393093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.393093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.872515 (E_RNA) where: Base-Base interactions energy: -366.477 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.534 local terms energy: -154.861478 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -40.376 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: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -501.076529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.076529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.258248 (E_RNA) where: Base-Base interactions energy: -354.742 where: short stacking energy: -136.603 Base-Backbone interact. energy: -1.177 local terms energy: -145.339179 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -28.899 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: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -454.946701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.946701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.303826 (E_RNA) where: Base-Base interactions energy: -310.747 where: short stacking energy: -124.941 Base-Backbone interact. energy: -2.578 local terms energy: -141.978501 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -33.449 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: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -419.152935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.152935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.201030 (E_RNA) where: Base-Base interactions energy: -282.114 where: short stacking energy: -124.911 Base-Backbone interact. energy: -0.426 local terms energy: -136.661503 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -407.845782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.845782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.853604 (E_RNA) where: Base-Base interactions energy: -271.885 where: short stacking energy: -113.752 Base-Backbone interact. energy: -2.149 local terms energy: -134.819013 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -25.607 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -478.297945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.297945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.833084 (E_RNA) where: Base-Base interactions energy: -335.502 where: short stacking energy: -122.144 Base-Backbone interact. energy: 0.368 local terms energy: -143.698647 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -32.243 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: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -593.715676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.715676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.943884 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -178.779 Base-Backbone interact. energy: -0.777 local terms energy: -180.071122 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -41.150 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: 79 Temperature: 0.950000 Total energy: -567.809324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.809324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.854299 (E_RNA) where: Base-Base interactions energy: -402.889 where: short stacking energy: -159.355 Base-Backbone interact. energy: 0.347 local terms energy: -165.312156 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -559.495838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.815446 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -156.920 Base-Backbone interact. energy: 0.353 local terms energy: -178.892507 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -524.188026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.188026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.584511 (E_RNA) where: Base-Base interactions energy: -372.379 where: short stacking energy: -132.858 Base-Backbone interact. energy: -1.135 local terms energy: -151.070654 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -507.550734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.550734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.933439 (E_RNA) where: Base-Base interactions energy: -350.577 where: short stacking energy: -137.049 Base-Backbone interact. energy: -1.166 local terms energy: -157.190176 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -464.976355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.976355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.112034 (E_RNA) where: Base-Base interactions energy: -313.367 where: short stacking energy: -130.841 Base-Backbone interact. energy: -1.039 local terms energy: -150.705913 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -28.293 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -504.462339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.462339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.005316 (E_RNA) where: Base-Base interactions energy: -360.469 where: short stacking energy: -141.687 Base-Backbone interact. energy: -0.833 local terms energy: -143.703005 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -424.584603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.584603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.851830 (E_RNA) where: Base-Base interactions energy: -279.142 where: short stacking energy: -116.667 Base-Backbone interact. energy: -0.686 local terms energy: -145.023685 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -28.096 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -423.246959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.246959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.339458 (E_RNA) where: Base-Base interactions energy: -279.009 where: short stacking energy: -132.385 Base-Backbone interact. energy: -1.008 local terms energy: -144.322339 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -391.438952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.438952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.746742 (E_RNA) where: Base-Base interactions energy: -268.902 where: short stacking energy: -108.956 Base-Backbone interact. energy: -0.003 local terms energy: -122.842565 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -606.246356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.246356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.407977 (E_RNA) where: Base-Base interactions energy: -417.050 where: short stacking energy: -173.720 Base-Backbone interact. energy: -1.171 local terms energy: -188.186978 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -594.061528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.061528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390711 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -177.304 Base-Backbone interact. energy: 0.330 local terms energy: -178.487853 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -550.453340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.453340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.854147 (E_RNA) where: Base-Base interactions energy: -393.640 where: short stacking energy: -156.608 Base-Backbone interact. energy: -1.355 local terms energy: -155.859012 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -542.001646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.001646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.172023 (E_RNA) where: Base-Base interactions energy: -371.067 where: short stacking energy: -147.573 Base-Backbone interact. energy: -1.133 local terms energy: -169.972118 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -468.263748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.263748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.558339 (E_RNA) where: Base-Base interactions energy: -320.712 where: short stacking energy: -139.903 Base-Backbone interact. energy: 1.579 local terms energy: -149.425360 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -24.822 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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -462.118078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.118078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.830450 (E_RNA) where: Base-Base interactions energy: -318.477 where: short stacking energy: -140.640 Base-Backbone interact. energy: -1.888 local terms energy: -142.465107 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -32.776 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: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -475.107905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.107905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.374473 (E_RNA) where: Base-Base interactions energy: -321.015 where: short stacking energy: -132.020 Base-Backbone interact. energy: 1.071 local terms energy: -155.430653 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -435.018173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.018173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.263690 (E_RNA) where: Base-Base interactions energy: -306.466 where: short stacking energy: -122.854 Base-Backbone interact. energy: 1.259 local terms energy: -130.056778 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -25.919 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: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -399.404591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.404591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.151190 (E_RNA) where: Base-Base interactions energy: -273.555 where: short stacking energy: -125.002 Base-Backbone interact. energy: 2.839 local terms energy: -129.434390 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -394.245439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.245439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.714199 (E_RNA) where: Base-Base interactions energy: -262.882 where: short stacking energy: -115.303 Base-Backbone interact. energy: -0.394 local terms energy: -131.438180 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -595.621499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.043272 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -176.498 Base-Backbone interact. energy: 0.591 local terms energy: -181.617897 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -50.307 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: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -584.695770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.695770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883678 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.358 local terms energy: -179.049174 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -557.222555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.222555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.522133 (E_RNA) where: Base-Base interactions energy: -382.984 where: short stacking energy: -153.223 Base-Backbone interact. energy: -1.549 local terms energy: -172.989814 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -496.660797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.660797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.852361 (E_RNA) where: Base-Base interactions energy: -353.892 where: short stacking energy: -150.087 Base-Backbone interact. energy: -0.509 local terms energy: -142.451543 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -33.431 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: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -528.817086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.817086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.171331 (E_RNA) where: Base-Base interactions energy: -359.567 where: short stacking energy: -145.922 Base-Backbone interact. energy: -1.274 local terms energy: -168.330976 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -37.894 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: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -488.932844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.932844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.192088 (E_RNA) where: Base-Base interactions energy: -339.415 where: short stacking energy: -126.420 Base-Backbone interact. energy: 2.548 local terms energy: -152.325280 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -31.200 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: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -464.018477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.018477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.698425 (E_RNA) where: Base-Base interactions energy: -318.375 where: short stacking energy: -133.311 Base-Backbone interact. energy: 0.611 local terms energy: -146.934115 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -441.521558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.521558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.038792 (E_RNA) where: Base-Base interactions energy: -305.927 where: short stacking energy: -125.230 Base-Backbone interact. energy: 0.051 local terms energy: -136.162679 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -23.603 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: 81 Temperature: 1.300000 Total energy: -388.077979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.077979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.469607 (E_RNA) where: Base-Base interactions energy: -275.879 where: short stacking energy: -107.301 Base-Backbone interact. energy: 1.411 local terms energy: -115.001486 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -22.118 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: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -369.929375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.929375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.139192 (E_RNA) where: Base-Base interactions energy: -245.115 where: short stacking energy: -101.826 Base-Backbone interact. energy: -0.392 local terms energy: -124.631858 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -606.782025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.782025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.870022 (E_RNA) where: Base-Base interactions energy: -419.257 where: short stacking energy: -180.429 Base-Backbone interact. energy: -2.083 local terms energy: -185.529780 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -45.748 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -590.460373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.460373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.520175 (E_RNA) where: Base-Base interactions energy: -411.191 where: short stacking energy: -156.062 Base-Backbone interact. energy: -1.879 local terms energy: -177.449281 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -41.148 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: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -564.825743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.825743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.237256 (E_RNA) where: Base-Base interactions energy: -395.511 where: short stacking energy: -161.923 Base-Backbone interact. energy: -1.212 local terms energy: -168.514983 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -37.753 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: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -500.322815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.322815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.357300 (E_RNA) where: Base-Base interactions energy: -346.416 where: short stacking energy: -139.953 Base-Backbone interact. energy: -0.132 local terms energy: -153.809822 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -28.532 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -482.665922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.665922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.886716 (E_RNA) where: Base-Base interactions energy: -331.667 where: short stacking energy: -119.151 Base-Backbone interact. energy: -1.593 local terms energy: -149.626829 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -499.427220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.427220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.791641 (E_RNA) where: Base-Base interactions energy: -349.985 where: short stacking energy: -137.005 Base-Backbone interact. energy: 0.359 local terms energy: -150.166468 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -25.876 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: 82 Temperature: 1.200000 Total energy: -472.591979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.591979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.226096 (E_RNA) where: Base-Base interactions energy: -328.436 where: short stacking energy: -132.326 Base-Backbone interact. energy: -2.594 local terms energy: -143.195630 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -442.579729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.579729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.296470 (E_RNA) where: Base-Base interactions energy: -309.873 where: short stacking energy: -123.948 Base-Backbone interact. energy: -0.654 local terms energy: -132.769484 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -412.889085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.889085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.125752 (E_RNA) where: Base-Base interactions energy: -284.480 where: short stacking energy: -123.242 Base-Backbone interact. energy: -0.344 local terms energy: -128.302212 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -372.381916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.381916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.027524 (E_RNA) where: Base-Base interactions energy: -250.164 where: short stacking energy: -110.696 Base-Backbone interact. energy: 1.871 local terms energy: -124.734217 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -609.127028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.127028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.254450 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.536 local terms energy: -184.755094 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -590.748802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.748802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.411666 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -179.209 Base-Backbone interact. energy: -0.369 local terms energy: -182.419751 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -45.905 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -567.490489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.753554 (E_RNA) where: Base-Base interactions energy: -397.815 where: short stacking energy: -170.549 Base-Backbone interact. energy: -1.280 local terms energy: -168.658925 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -500.562809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.562809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.656017 (E_RNA) where: Base-Base interactions energy: -335.011 where: short stacking energy: -131.679 Base-Backbone interact. energy: -2.446 local terms energy: -163.198550 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -484.236238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.236238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.406774 (E_RNA) where: Base-Base interactions energy: -331.876 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.948 local terms energy: -151.582986 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -504.725593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.725593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.228595 (E_RNA) where: Base-Base interactions energy: -362.670 where: short stacking energy: -142.133 Base-Backbone interact. energy: -1.253 local terms energy: -141.305316 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -487.473980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.473980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.818998 (E_RNA) where: Base-Base interactions energy: -336.036 where: short stacking energy: -131.943 Base-Backbone interact. energy: 0.993 local terms energy: -152.776198 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -33.182 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: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -438.173828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.173828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.819809 (E_RNA) where: Base-Base interactions energy: -325.578 where: short stacking energy: -133.855 Base-Backbone interact. energy: -0.073 local terms energy: -113.168583 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -412.805257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.805257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.352318 (E_RNA) where: Base-Base interactions energy: -267.409 where: short stacking energy: -120.341 Base-Backbone interact. energy: -0.580 local terms energy: -145.363463 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -25.108 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: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -400.902298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.902298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.120874 (E_RNA) where: Base-Base interactions energy: -268.328 where: short stacking energy: -100.564 Base-Backbone interact. energy: 1.508 local terms energy: -134.300760 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -605.456776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.456776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640047 (E_RNA) where: Base-Base interactions energy: -418.165 where: short stacking energy: -181.222 Base-Backbone interact. energy: -0.035 local terms energy: -187.440058 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -597.122175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.122175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.262037 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -175.976 Base-Backbone interact. energy: -0.053 local terms energy: -178.250282 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -47.493 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -572.200027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.200027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.635078 (E_RNA) where: Base-Base interactions energy: -399.173 where: short stacking energy: -161.583 Base-Backbone interact. energy: 0.571 local terms energy: -174.032705 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -35.905 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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -509.838488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.838488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.008315 (E_RNA) where: Base-Base interactions energy: -338.588 where: short stacking energy: -139.459 Base-Backbone interact. energy: -1.337 local terms energy: -170.083352 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -508.787679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.787679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.109416 (E_RNA) where: Base-Base interactions energy: -343.349 where: short stacking energy: -137.253 Base-Backbone interact. energy: -1.069 local terms energy: -164.691978 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -490.705785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.705785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.125040 (E_RNA) where: Base-Base interactions energy: -320.167 where: short stacking energy: -139.463 Base-Backbone interact. energy: 0.836 local terms energy: -171.794331 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -498.592162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.592162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.037207 (E_RNA) where: Base-Base interactions energy: -359.027 where: short stacking energy: -141.320 Base-Backbone interact. energy: 4.093 local terms energy: -144.103211 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -429.793325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.793325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.309369 (E_RNA) where: Base-Base interactions energy: -299.231 where: short stacking energy: -115.092 Base-Backbone interact. energy: -1.544 local terms energy: -129.533840 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -440.935249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.935249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.362425 (E_RNA) where: Base-Base interactions energy: -325.356 where: short stacking energy: -130.329 Base-Backbone interact. energy: 0.034 local terms energy: -116.041031 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -394.145047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.145047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.174608 (E_RNA) where: Base-Base interactions energy: -271.226 where: short stacking energy: -112.198 Base-Backbone interact. energy: -1.485 local terms energy: -121.463818 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -29.318 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: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -597.547173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.547173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.653056 (E_RNA) where: Base-Base interactions energy: -415.416 where: short stacking energy: -164.819 Base-Backbone interact. energy: -2.087 local terms energy: -180.149921 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -592.879652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.879652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.333720 (E_RNA) where: Base-Base interactions energy: -417.536 where: short stacking energy: -179.182 Base-Backbone interact. energy: -0.605 local terms energy: -175.192836 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -558.003218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.003218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.359052 (E_RNA) where: Base-Base interactions energy: -386.543 where: short stacking energy: -151.782 Base-Backbone interact. energy: 0.051 local terms energy: -171.866870 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -524.035038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.035038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.160822 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -146.305 Base-Backbone interact. energy: -0.179 local terms energy: -158.282374 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -535.273883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.273883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.599829 (E_RNA) where: Base-Base interactions energy: -361.128 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.844 local terms energy: -173.628453 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -39.358 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -538.148153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.148153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.391457 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -160.469 Base-Backbone interact. energy: 0.017 local terms energy: -165.810045 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -483.223794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.223794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.610669 (E_RNA) where: Base-Base interactions energy: -322.683 where: short stacking energy: -131.171 Base-Backbone interact. energy: 0.332 local terms energy: -161.259663 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -429.216165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.216165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.553906 (E_RNA) where: Base-Base interactions energy: -288.852 where: short stacking energy: -132.344 Base-Backbone interact. energy: -0.227 local terms energy: -140.474987 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -25.413 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: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -422.497380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.497380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.946182 (E_RNA) where: Base-Base interactions energy: -307.214 where: short stacking energy: -110.203 Base-Backbone interact. energy: 0.094 local terms energy: -115.826755 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -385.651303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.651303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.017748 (E_RNA) where: Base-Base interactions energy: -248.056 where: short stacking energy: -104.922 Base-Backbone interact. energy: -1.231 local terms energy: -136.730731 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -598.461189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.461189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.723398 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -186.270 Base-Backbone interact. energy: -0.096 local terms energy: -171.435921 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -582.807080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.807080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.981181 (E_RNA) where: Base-Base interactions energy: -385.562 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.917 local terms energy: -196.502959 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -554.701486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.701486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.993627 (E_RNA) where: Base-Base interactions energy: -386.072 where: short stacking energy: -154.244 Base-Backbone interact. energy: -1.671 local terms energy: -167.250538 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -42.851 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -529.996769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.996769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.835067 (E_RNA) where: Base-Base interactions energy: -368.221 where: short stacking energy: -152.462 Base-Backbone interact. energy: 0.282 local terms energy: -162.896015 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -518.527238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.527238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.700324 (E_RNA) where: Base-Base interactions energy: -349.199 where: short stacking energy: -147.191 Base-Backbone interact. energy: 0.972 local terms energy: -170.473036 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -527.248268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.248268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.650084 (E_RNA) where: Base-Base interactions energy: -365.761 where: short stacking energy: -147.417 Base-Backbone interact. energy: 0.069 local terms energy: -161.958243 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -439.043215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.043215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.332714 (E_RNA) where: Base-Base interactions energy: -298.151 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.440 local terms energy: -140.741044 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -24.519 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: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -469.258582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.258582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.446946 (E_RNA) where: Base-Base interactions energy: -335.423 where: short stacking energy: -143.160 Base-Backbone interact. energy: -0.829 local terms energy: -133.194893 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -415.695474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.695474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.777128 (E_RNA) where: Base-Base interactions energy: -282.694 where: short stacking energy: -116.876 Base-Backbone interact. energy: -2.156 local terms energy: -130.926529 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -380.816791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.816791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.972036 (E_RNA) where: Base-Base interactions energy: -259.188 where: short stacking energy: -105.205 Base-Backbone interact. energy: -0.543 local terms energy: -121.240859 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -23.547 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: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -605.004104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.004104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.214751 (E_RNA) where: Base-Base interactions energy: -427.864 where: short stacking energy: -179.988 Base-Backbone interact. energy: -0.583 local terms energy: -176.767716 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -581.722501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.722501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.948039 (E_RNA) where: Base-Base interactions energy: -401.424 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.053 local terms energy: -180.471561 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -44.939 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: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -570.997459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.997459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.453109 (E_RNA) where: Base-Base interactions energy: -398.490 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.874 local terms energy: -172.088914 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -540.296825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.296825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.481271 (E_RNA) where: Base-Base interactions energy: -376.286 where: short stacking energy: -156.001 Base-Backbone interact. energy: -1.059 local terms energy: -163.136342 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -537.709991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.709991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.890518 (E_RNA) where: Base-Base interactions energy: -373.330 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.882 local terms energy: -163.678599 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -467.244390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.244390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.396254 (E_RNA) where: Base-Base interactions energy: -323.396 where: short stacking energy: -130.287 Base-Backbone interact. energy: -1.180 local terms energy: -142.820588 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -30.265 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -481.520161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.520161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.769070 (E_RNA) where: Base-Base interactions energy: -328.855 where: short stacking energy: -121.071 Base-Backbone interact. energy: 0.622 local terms energy: -153.536382 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -27.266 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: 87 Temperature: 1.250000 Total energy: -438.202455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.202455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.559334 (E_RNA) where: Base-Base interactions energy: -289.779 where: short stacking energy: -122.633 Base-Backbone interact. energy: -0.434 local terms energy: -148.346266 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -467.877705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.877705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.312272 (E_RNA) where: Base-Base interactions energy: -326.044 where: short stacking energy: -138.783 Base-Backbone interact. energy: -1.377 local terms energy: -140.891314 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -400.709117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.709117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.783943 (E_RNA) where: Base-Base interactions energy: -269.595 where: short stacking energy: -107.702 Base-Backbone interact. energy: 0.487 local terms energy: -131.676203 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -22.469 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: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -593.708787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.708787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.884243 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -172.083 Base-Backbone interact. energy: -1.854 local terms energy: -185.349651 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -42.556 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: 88 Temperature: 0.950000 Total energy: -580.734660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.734660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.867429 (E_RNA) where: Base-Base interactions energy: -397.403 where: short stacking energy: -174.900 Base-Backbone interact. energy: -1.132 local terms energy: -182.332458 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -545.537776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.537776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.835133 (E_RNA) where: Base-Base interactions energy: -381.210 where: short stacking energy: -154.521 Base-Backbone interact. energy: -1.096 local terms energy: -163.529690 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -552.849204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.849204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.111556 (E_RNA) where: Base-Base interactions energy: -387.100 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.953 local terms energy: -165.058355 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -523.410884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.410884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.485771 (E_RNA) where: Base-Base interactions energy: -363.311 where: short stacking energy: -144.552 Base-Backbone interact. energy: 0.089 local terms energy: -160.264518 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -461.063622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.063622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.405217 (E_RNA) where: Base-Base interactions energy: -313.276 where: short stacking energy: -134.102 Base-Backbone interact. energy: -0.740 local terms energy: -147.388985 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -26.713 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: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -443.107757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.107757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.412745 (E_RNA) where: Base-Base interactions energy: -294.374 where: short stacking energy: -118.782 Base-Backbone interact. energy: 1.254 local terms energy: -150.292329 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -27.017 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: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -454.871310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.871310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.269801 (E_RNA) where: Base-Base interactions energy: -303.914 where: short stacking energy: -131.843 Base-Backbone interact. energy: -0.833 local terms energy: -150.522550 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -408.114515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.114515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.468716 (E_RNA) where: Base-Base interactions energy: -287.010 where: short stacking energy: -121.295 Base-Backbone interact. energy: -1.201 local terms energy: -120.257578 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -403.878705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.878705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.752115 (E_RNA) where: Base-Base interactions energy: -267.640 where: short stacking energy: -124.534 Base-Backbone interact. energy: -1.270 local terms energy: -135.841875 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -599.043521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.043521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173059 (E_RNA) where: Base-Base interactions energy: -413.038 where: short stacking energy: -175.831 Base-Backbone interact. energy: 0.532 local terms energy: -186.666729 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -599.249987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.249987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.423626 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -177.682 Base-Backbone interact. energy: -0.408 local terms energy: -186.159321 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -46.425 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: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -563.123765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.123765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.365214 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -151.847 Base-Backbone interact. energy: -1.701 local terms energy: -186.194596 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -549.210520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.210520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.311276 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -166.317 Base-Backbone interact. energy: -1.193 local terms energy: -169.580952 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -44.410 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: 89 Temperature: 1.100000 Total energy: -524.326178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.326178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.576729 (E_RNA) where: Base-Base interactions energy: -367.520 where: short stacking energy: -140.596 Base-Backbone interact. energy: -1.190 local terms energy: -155.866676 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -33.454 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: 89 Temperature: 1.150000 Total energy: -449.242294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.242294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.344578 (E_RNA) where: Base-Base interactions energy: -294.954 where: short stacking energy: -127.714 Base-Backbone interact. energy: -0.428 local terms energy: -153.962251 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -25.554 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -457.259965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.259965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.738028 (E_RNA) where: Base-Base interactions energy: -298.323 where: short stacking energy: -124.821 Base-Backbone interact. energy: -0.958 local terms energy: -158.457540 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -470.299020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.299020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.788175 (E_RNA) where: Base-Base interactions energy: -318.246 where: short stacking energy: -123.445 Base-Backbone interact. energy: -0.863 local terms energy: -151.679596 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -33.522 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: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -420.331715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.331715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.659140 (E_RNA) where: Base-Base interactions energy: -285.183 where: short stacking energy: -113.255 Base-Backbone interact. energy: -0.791 local terms energy: -134.685265 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -24.506 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: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -371.224082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.224082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.547843 (E_RNA) where: Base-Base interactions energy: -230.486 where: short stacking energy: -91.413 Base-Backbone interact. energy: -2.151 local terms energy: -138.911018 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -610.700546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.700546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.886274 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -183.588 Base-Backbone interact. energy: -0.687 local terms energy: -192.310485 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -52.131 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: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -588.338207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.338207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439240 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -171.637 Base-Backbone interact. energy: -1.822 local terms energy: -162.502472 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -39.367 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: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -552.460479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.043157 (E_RNA) where: Base-Base interactions energy: -386.675 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.307 local terms energy: -166.060647 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -37.215 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: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -536.586641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.586641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.416886 (E_RNA) where: Base-Base interactions energy: -383.412 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.184 local terms energy: -153.820443 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -542.069659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.069659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.105662 (E_RNA) where: Base-Base interactions energy: -369.985 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.929 local terms energy: -171.191719 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -477.487683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.487683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.724890 (E_RNA) where: Base-Base interactions energy: -341.498 where: short stacking energy: -135.995 Base-Backbone interact. energy: -0.977 local terms energy: -135.249934 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -23.541 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: 90 Temperature: 1.200000 Total energy: -488.641383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.641383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.803353 (E_RNA) where: Base-Base interactions energy: -336.851 where: short stacking energy: -145.220 Base-Backbone interact. energy: 0.078 local terms energy: -152.030165 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -42.221 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: 90 Temperature: 1.250000 Total energy: -441.296542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.296542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.619167 (E_RNA) where: Base-Base interactions energy: -301.729 where: short stacking energy: -136.912 Base-Backbone interact. energy: 0.006 local terms energy: -139.896312 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -31.307 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: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -427.302375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.302375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.625451 (E_RNA) where: Base-Base interactions energy: -289.370 where: short stacking energy: -114.614 Base-Backbone interact. energy: -1.826 local terms energy: -136.429569 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -27.897 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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -426.656831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.656831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.954706 (E_RNA) where: Base-Base interactions energy: -275.724 where: short stacking energy: -107.650 Base-Backbone interact. energy: 0.355 local terms energy: -151.586373 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -25.031 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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -611.925074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.925074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.113095 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.500 local terms energy: -194.549320 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -47.875 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -584.764206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.764206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.811270 (E_RNA) where: Base-Base interactions energy: -408.558 where: short stacking energy: -167.566 Base-Backbone interact. energy: -1.334 local terms energy: -174.919275 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -585.571991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.571991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859604 (E_RNA) where: Base-Base interactions energy: -397.861 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.743 local terms energy: -187.255494 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -530.215328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.215328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.614857 (E_RNA) where: Base-Base interactions energy: -372.706 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.545 local terms energy: -157.363172 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -513.355575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.355575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.568189 (E_RNA) where: Base-Base interactions energy: -347.083 where: short stacking energy: -132.345 Base-Backbone interact. energy: -0.400 local terms energy: -166.085664 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -499.035875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.035875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.777281 (E_RNA) where: Base-Base interactions energy: -338.304 where: short stacking energy: -132.866 Base-Backbone interact. energy: 0.980 local terms energy: -162.454003 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -450.433254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.433254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.654436 (E_RNA) where: Base-Base interactions energy: -289.966 where: short stacking energy: -126.344 Base-Backbone interact. energy: -1.090 local terms energy: -159.598723 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -441.922981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.922981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.621005 (E_RNA) where: Base-Base interactions energy: -297.138 where: short stacking energy: -132.098 Base-Backbone interact. energy: 1.381 local terms energy: -146.863756 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -25.552 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: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -436.820456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.820456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.279836 (E_RNA) where: Base-Base interactions energy: -301.418 where: short stacking energy: -122.974 Base-Backbone interact. energy: -0.315 local terms energy: -135.546811 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -25.020 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: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -423.224042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.224042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.813798 (E_RNA) where: Base-Base interactions energy: -286.493 where: short stacking energy: -127.843 Base-Backbone interact. energy: 0.872 local terms energy: -138.192377 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -622.130651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.130651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.276273 (E_RNA) where: Base-Base interactions energy: -431.120 where: short stacking energy: -181.145 Base-Backbone interact. energy: -0.721 local terms energy: -190.435354 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -571.236824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.683165 (E_RNA) where: Base-Base interactions energy: -397.652 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.874 local terms energy: -173.156707 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -38.033 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: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -597.019920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.019920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.358452 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -174.664 Base-Backbone interact. energy: 0.952 local terms energy: -180.781104 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -542.131251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.131251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.653112 (E_RNA) where: Base-Base interactions energy: -367.622 where: short stacking energy: -154.200 Base-Backbone interact. energy: 0.182 local terms energy: -175.212570 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -531.988857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.988857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.388142 (E_RNA) where: Base-Base interactions energy: -359.913 where: short stacking energy: -149.060 Base-Backbone interact. energy: -0.675 local terms energy: -171.800545 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -37.057 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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -495.051478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.051478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.330690 (E_RNA) where: Base-Base interactions energy: -338.933 where: short stacking energy: -132.593 Base-Backbone interact. energy: -1.436 local terms energy: -154.961900 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -30.903 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: 92 Temperature: 1.200000 Total energy: -447.043751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.043751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.510916 (E_RNA) where: Base-Base interactions energy: -305.299 where: short stacking energy: -132.251 Base-Backbone interact. energy: -0.444 local terms energy: -141.768344 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -30.944 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: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -393.344877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.344877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.459190 (E_RNA) where: Base-Base interactions energy: -247.888 where: short stacking energy: -113.669 Base-Backbone interact. energy: 0.423 local terms energy: -145.994187 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -423.108338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.108338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.574223 (E_RNA) where: Base-Base interactions energy: -280.124 where: short stacking energy: -123.795 Base-Backbone interact. energy: -1.795 local terms energy: -141.655156 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -383.491850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.491850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.800360 (E_RNA) where: Base-Base interactions energy: -267.742 where: short stacking energy: -114.915 Base-Backbone interact. energy: 0.046 local terms energy: -116.104799 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -14.441 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: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -593.223097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.298908 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.529 local terms energy: -174.326950 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -45.905 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: 93 Temperature: 0.950000 Total energy: -588.992909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.074568 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -175.896 Base-Backbone interact. energy: -1.488 local terms energy: -171.785042 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -40.079 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -542.168286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.168286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.529205 (E_RNA) where: Base-Base interactions energy: -383.349 where: short stacking energy: -159.446 Base-Backbone interact. energy: -1.317 local terms energy: -157.863329 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -36.448 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: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -543.230860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.230860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.303578 (E_RNA) where: Base-Base interactions energy: -380.152 where: short stacking energy: -153.921 Base-Backbone interact. energy: -1.131 local terms energy: -162.020055 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -32.145 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -530.761634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.761634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.376071 (E_RNA) where: Base-Base interactions energy: -359.616 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.238 local terms energy: -171.521671 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -44.086 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: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -509.277426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.277426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.450058 (E_RNA) where: Base-Base interactions energy: -341.306 where: short stacking energy: -142.818 Base-Backbone interact. energy: -1.311 local terms energy: -166.832493 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -474.308149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.308149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.419979 (E_RNA) where: Base-Base interactions energy: -329.728 where: short stacking energy: -132.451 Base-Backbone interact. energy: -1.818 local terms energy: -142.873875 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -27.225 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -454.720015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.720015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.080170 (E_RNA) where: Base-Base interactions energy: -293.764 where: short stacking energy: -121.964 Base-Backbone interact. energy: -0.899 local terms energy: -160.416917 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -28.501 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: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -424.861409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.861409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.564186 (E_RNA) where: Base-Base interactions energy: -275.340 where: short stacking energy: -114.849 Base-Backbone interact. energy: -0.633 local terms energy: -149.590390 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -22.515 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: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -400.831345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.831345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.181643 (E_RNA) where: Base-Base interactions energy: -265.909 where: short stacking energy: -108.699 Base-Backbone interact. energy: -1.380 local terms energy: -133.892787 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -22.316 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: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -608.709313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.709313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.920225 (E_RNA) where: Base-Base interactions energy: -414.778 where: short stacking energy: -164.667 Base-Backbone interact. energy: 2.307 local terms energy: -196.449357 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -596.940444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.940444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.275803 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -174.284 Base-Backbone interact. energy: -0.602 local terms energy: -181.879634 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -555.619560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.619560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.916262 (E_RNA) where: Base-Base interactions energy: -377.510 where: short stacking energy: -155.423 Base-Backbone interact. energy: -1.751 local terms energy: -176.655394 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -541.311217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.311217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.748850 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -154.126 Base-Backbone interact. energy: 1.328 local terms energy: -166.739140 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -37.725 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: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -515.898286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.898286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.249609 (E_RNA) where: Base-Base interactions energy: -353.499 where: short stacking energy: -146.226 Base-Backbone interact. energy: -0.190 local terms energy: -162.561453 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -487.083429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.083429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.259109 (E_RNA) where: Base-Base interactions energy: -322.072 where: short stacking energy: -133.385 Base-Backbone interact. energy: -1.742 local terms energy: -163.444475 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -34.432 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: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -483.763781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.763781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.839329 (E_RNA) where: Base-Base interactions energy: -340.498 where: short stacking energy: -147.089 Base-Backbone interact. energy: 0.138 local terms energy: -143.479031 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -34.308 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -439.952472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.952472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.202270 (E_RNA) where: Base-Base interactions energy: -302.584 where: short stacking energy: -115.498 Base-Backbone interact. energy: -1.566 local terms energy: -136.051651 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -28.578 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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -432.544192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.544192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.783636 (E_RNA) where: Base-Base interactions energy: -297.263 where: short stacking energy: -124.778 Base-Backbone interact. energy: -1.096 local terms energy: -135.424471 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -413.771035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.771035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.925144 (E_RNA) where: Base-Base interactions energy: -293.166 where: short stacking energy: -109.234 Base-Backbone interact. energy: -0.010 local terms energy: -120.749698 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -601.918893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.918893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.050322 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -167.440 Base-Backbone interact. energy: -1.903 local terms energy: -181.775018 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -590.177679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.177679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.183579 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -169.998 Base-Backbone interact. energy: 1.693 local terms energy: -179.279519 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -520.810526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.810526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.867328 (E_RNA) where: Base-Base interactions energy: -358.493 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.720 local terms energy: -161.654428 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -524.884704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.884704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.221298 (E_RNA) where: Base-Base interactions energy: -352.226 where: short stacking energy: -150.283 Base-Backbone interact. energy: 0.071 local terms energy: -173.066189 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -505.985150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.985150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.138669 (E_RNA) where: Base-Base interactions energy: -346.571 where: short stacking energy: -142.022 Base-Backbone interact. energy: -0.711 local terms energy: -158.856527 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -31.585 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -506.057855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.057855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.371743 (E_RNA) where: Base-Base interactions energy: -344.723 where: short stacking energy: -137.281 Base-Backbone interact. energy: -0.779 local terms energy: -160.869686 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -33.932 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: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -496.982005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.982005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.460709 (E_RNA) where: Base-Base interactions energy: -351.433 where: short stacking energy: -148.495 Base-Backbone interact. energy: 5.379 local terms energy: -151.406726 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -440.252016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.252016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.589491 (E_RNA) where: Base-Base interactions energy: -293.682 where: short stacking energy: -129.323 Base-Backbone interact. energy: 0.459 local terms energy: -147.366459 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -29.936 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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -407.554774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.554774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.047311 (E_RNA) where: Base-Base interactions energy: -271.141 where: short stacking energy: -119.975 Base-Backbone interact. energy: -1.108 local terms energy: -135.798484 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -25.722 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: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -389.696518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.696518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.868253 (E_RNA) where: Base-Base interactions energy: -271.104 where: short stacking energy: -111.027 Base-Backbone interact. energy: -0.458 local terms energy: -118.305986 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -21.690 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: 96 Temperature: 0.900000 Total energy: -598.733757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.733757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.010690 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -170.761 Base-Backbone interact. energy: -2.069 local terms energy: -184.201071 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -46.609 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: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -586.435761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.435761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.619355 (E_RNA) where: Base-Base interactions energy: -399.048 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.401 local terms energy: -187.169607 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -547.113041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.113041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.216559 (E_RNA) where: Base-Base interactions energy: -373.416 where: short stacking energy: -156.513 Base-Backbone interact. energy: 1.412 local terms energy: -175.212387 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -42.218 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -530.897438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.897438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.450712 (E_RNA) where: Base-Base interactions energy: -362.977 where: short stacking energy: -152.626 Base-Backbone interact. energy: -1.123 local terms energy: -167.351565 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -38.058 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -557.937284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.937284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.985800 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -143.415 Base-Backbone interact. energy: -1.472 local terms energy: -155.671798 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -491.158613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.158613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.338634 (E_RNA) where: Base-Base interactions energy: -335.179 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.488 local terms energy: -155.671925 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -34.115 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: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -464.847564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.847564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.999711 (E_RNA) where: Base-Base interactions energy: -306.254 where: short stacking energy: -128.171 Base-Backbone interact. energy: 0.611 local terms energy: -159.356718 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -32.431 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: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -470.966866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.966866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.304610 (E_RNA) where: Base-Base interactions energy: -336.930 where: short stacking energy: -126.502 Base-Backbone interact. energy: -0.547 local terms energy: -133.827645 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -29.109 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: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -430.819336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.819336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.058735 (E_RNA) where: Base-Base interactions energy: -291.223 where: short stacking energy: -119.654 Base-Backbone interact. energy: 0.890 local terms energy: -140.725473 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -377.299079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.299079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.889645 (E_RNA) where: Base-Base interactions energy: -241.817 where: short stacking energy: -95.599 Base-Backbone interact. energy: 0.456 local terms energy: -136.528283 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -606.343733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.343733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.675993 (E_RNA) where: Base-Base interactions energy: -421.098 where: short stacking energy: -178.876 Base-Backbone interact. energy: -0.922 local terms energy: -184.655626 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -49.446 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: 97 Temperature: 0.950000 Total energy: -597.753785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.753785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.948439 (E_RNA) where: Base-Base interactions energy: -419.569 where: short stacking energy: -178.690 Base-Backbone interact. energy: -0.424 local terms energy: -177.954720 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -43.589 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: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -539.246580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.246580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.747145 (E_RNA) where: Base-Base interactions energy: -364.419 where: short stacking energy: -145.411 Base-Backbone interact. energy: -0.907 local terms energy: -174.421827 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -45.308 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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -544.527505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.527505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.861170 (E_RNA) where: Base-Base interactions energy: -393.800 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.607 local terms energy: -150.454177 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -526.814463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.814463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.967120 (E_RNA) where: Base-Base interactions energy: -364.972 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.224 local terms energy: -161.770861 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -480.285739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.285739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.334703 (E_RNA) where: Base-Base interactions energy: -324.159 where: short stacking energy: -136.510 Base-Backbone interact. energy: -0.478 local terms energy: -155.697073 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -482.560567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.560567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.995447 (E_RNA) where: Base-Base interactions energy: -338.416 where: short stacking energy: -139.426 Base-Backbone interact. energy: -1.266 local terms energy: -143.313038 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -26.646 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: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -455.665218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.665218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.210387 (E_RNA) where: Base-Base interactions energy: -301.185 where: short stacking energy: -121.144 Base-Backbone interact. energy: -1.265 local terms energy: -153.760769 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -404.465533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.465533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.495848 (E_RNA) where: Base-Base interactions energy: -276.636 where: short stacking energy: -114.513 Base-Backbone interact. energy: -1.451 local terms energy: -126.408295 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -24.068 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: 97 Temperature: 1.350000 Total energy: -384.993766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.993766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.337171 (E_RNA) where: Base-Base interactions energy: -250.190 where: short stacking energy: -111.191 Base-Backbone interact. energy: -1.124 local terms energy: -134.022502 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -21.917 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -610.182623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.182623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.285762 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.956 local terms energy: -191.973734 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -583.805931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.832193 (E_RNA) where: Base-Base interactions energy: -407.463 where: short stacking energy: -172.462 Base-Backbone interact. energy: 0.501 local terms energy: -176.870178 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -550.771801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.771801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.396179 (E_RNA) where: Base-Base interactions energy: -371.517 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.978 local terms energy: -178.901108 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -562.107541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.107541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.157387 (E_RNA) where: Base-Base interactions energy: -391.740 where: short stacking energy: -147.968 Base-Backbone interact. energy: -1.289 local terms energy: -169.128639 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -513.417582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.417582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.898617 (E_RNA) where: Base-Base interactions energy: -353.767 where: short stacking energy: -138.283 Base-Backbone interact. energy: -1.021 local terms energy: -159.110198 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -30.925 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: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -485.538663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.538663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.199031 (E_RNA) where: Base-Base interactions energy: -337.361 where: short stacking energy: -140.757 Base-Backbone interact. energy: -1.126 local terms energy: -148.712982 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -502.755242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.755242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.993267 (E_RNA) where: Base-Base interactions energy: -350.531 where: short stacking energy: -146.098 Base-Backbone interact. energy: -2.568 local terms energy: -149.894322 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -450.012376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.012376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.563044 (E_RNA) where: Base-Base interactions energy: -302.380 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.407 local terms energy: -147.776571 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -28.641 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: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -423.169286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.169286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.457096 (E_RNA) where: Base-Base interactions energy: -287.279 where: short stacking energy: -115.541 Base-Backbone interact. energy: -2.023 local terms energy: -134.154656 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -22.270 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: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -424.367966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.367966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.718767 (E_RNA) where: Base-Base interactions energy: -279.210 where: short stacking energy: -123.303 Base-Backbone interact. energy: 0.044 local terms energy: -145.553107 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -608.033495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.033495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.161872 (E_RNA) where: Base-Base interactions energy: -430.933 where: short stacking energy: -179.532 Base-Backbone interact. energy: -1.570 local terms energy: -175.658753 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -44.629 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: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -583.926657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.080670 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -163.413 Base-Backbone interact. energy: 0.615 local terms energy: -178.181846 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -40.298 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: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -552.877802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.877802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396109 (E_RNA) where: Base-Base interactions energy: -373.032 where: short stacking energy: -155.890 Base-Backbone interact. energy: 1.314 local terms energy: -181.678690 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -44.188 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: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -539.640926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.201479 (E_RNA) where: Base-Base interactions energy: -364.349 where: short stacking energy: -152.014 Base-Backbone interact. energy: -3.142 local terms energy: -172.710601 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -558.473393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.473393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.578410 (E_RNA) where: Base-Base interactions energy: -403.886 where: short stacking energy: -148.187 Base-Backbone interact. energy: -0.823 local terms energy: -153.869036 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -37.388 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -508.784325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.784325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.889959 (E_RNA) where: Base-Base interactions energy: -358.495 where: short stacking energy: -142.459 Base-Backbone interact. energy: -1.775 local terms energy: -148.620296 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -39.121 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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -494.880758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.880758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.013725 (E_RNA) where: Base-Base interactions energy: -361.056 where: short stacking energy: -133.952 Base-Backbone interact. energy: -1.085 local terms energy: -132.872172 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -28.536 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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -437.500977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.500977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.889461 (E_RNA) where: Base-Base interactions energy: -296.267 where: short stacking energy: -106.671 Base-Backbone interact. energy: -0.546 local terms energy: -141.076263 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -410.089548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.089548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.867606 (E_RNA) where: Base-Base interactions energy: -277.417 where: short stacking energy: -113.612 Base-Backbone interact. energy: -1.358 local terms energy: -132.092242 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -410.534267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.534267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.915094 (E_RNA) where: Base-Base interactions energy: -287.912 where: short stacking energy: -113.190 Base-Backbone interact. energy: -1.512 local terms energy: -121.491292 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -17.878 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: 100 Temperature: 0.900000 Total energy: -611.385572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.385572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.958852 (E_RNA) where: Base-Base interactions energy: -441.611 where: short stacking energy: -185.588 Base-Backbone interact. energy: 0.435 local terms energy: -170.782930 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -573.803556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.803556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.888337 (E_RNA) where: Base-Base interactions energy: -416.801 where: short stacking energy: -168.285 Base-Backbone interact. energy: 1.915 local terms energy: -159.002111 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -35.935 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: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -541.906855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.906855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.304328 (E_RNA) where: Base-Base interactions energy: -365.821 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.429 local terms energy: -176.053939 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -508.660383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.660383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.700779 (E_RNA) where: Base-Base interactions energy: -353.257 where: short stacking energy: -134.958 Base-Backbone interact. energy: 0.247 local terms energy: -155.691159 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -545.702491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.702491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.943882 (E_RNA) where: Base-Base interactions energy: -393.984 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.171 local terms energy: -151.788845 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -533.168803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.168803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.529767 (E_RNA) where: Base-Base interactions energy: -369.214 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.559 local terms energy: -163.756347 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -491.670602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.670602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.047142 (E_RNA) where: Base-Base interactions energy: -341.306 where: short stacking energy: -142.785 Base-Backbone interact. energy: 0.131 local terms energy: -150.872113 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -35.544 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: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -428.780015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.780015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.131876 (E_RNA) where: Base-Base interactions energy: -291.870 where: short stacking energy: -114.876 Base-Backbone interact. energy: -1.460 local terms energy: -135.801893 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -24.128 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: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -418.813770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.813770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.441325 (E_RNA) where: Base-Base interactions energy: -296.827 where: short stacking energy: -116.229 Base-Backbone interact. energy: -1.272 local terms energy: -121.341680 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -389.427469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.427469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.811856 (E_RNA) where: Base-Base interactions energy: -260.105 where: short stacking energy: -100.618 Base-Backbone interact. energy: -1.167 local terms energy: -128.539916 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -603.535482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.535482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.557634 (E_RNA) where: Base-Base interactions energy: -425.498 where: short stacking energy: -177.374 Base-Backbone interact. energy: 3.085 local terms energy: -181.144504 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -584.504407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.504407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.840053 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.685 local terms energy: -170.954571 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -560.305196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.305196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.407127 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -173.776 Base-Backbone interact. energy: 0.731 local terms energy: -175.154463 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -41.835 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -557.940652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.940652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.222289 (E_RNA) where: Base-Base interactions energy: -390.030 where: short stacking energy: -147.028 Base-Backbone interact. energy: -0.055 local terms energy: -168.137302 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -505.586781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.586781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.754124 (E_RNA) where: Base-Base interactions energy: -350.977 where: short stacking energy: -146.852 Base-Backbone interact. energy: -0.399 local terms energy: -154.377489 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -32.484 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: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -491.809475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.809475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.235692 (E_RNA) where: Base-Base interactions energy: -321.111 where: short stacking energy: -124.608 Base-Backbone interact. energy: -0.843 local terms energy: -170.281838 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -504.378280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.378280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.766285 (E_RNA) where: Base-Base interactions energy: -366.814 where: short stacking energy: -141.549 Base-Backbone interact. energy: 1.406 local terms energy: -139.358142 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -34.403 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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -440.430692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.430692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.122033 (E_RNA) where: Base-Base interactions energy: -291.774 where: short stacking energy: -124.522 Base-Backbone interact. energy: 0.464 local terms energy: -149.811479 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -431.268618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.268618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.588721 (E_RNA) where: Base-Base interactions energy: -302.602 where: short stacking energy: -122.931 Base-Backbone interact. energy: 0.613 local terms energy: -129.599063 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -27.692 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: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -409.035920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.035920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.264418 (E_RNA) where: Base-Base interactions energy: -277.325 where: short stacking energy: -110.751 Base-Backbone interact. energy: 0.603 local terms energy: -132.542675 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -23.144 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: 102 Temperature: 0.900000 Total energy: -613.741554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.741554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.791595 (E_RNA) where: Base-Base interactions energy: -423.088 where: short stacking energy: -184.187 Base-Backbone interact. energy: -1.005 local terms energy: -189.698305 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -591.071157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.071157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461179 (E_RNA) where: Base-Base interactions energy: -405.864 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.393 local terms energy: -185.204505 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -45.161 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: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -564.574634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.574634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.891174 (E_RNA) where: Base-Base interactions energy: -400.982 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.908 local terms energy: -163.000589 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -523.198801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.198801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.394822 (E_RNA) where: Base-Base interactions energy: -369.447 where: short stacking energy: -144.132 Base-Backbone interact. energy: -0.159 local terms energy: -153.788862 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -512.984434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.984434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.024062 (E_RNA) where: Base-Base interactions energy: -351.889 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.415 local terms energy: -160.720032 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -506.466278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.466278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.751810 (E_RNA) where: Base-Base interactions energy: -341.785 where: short stacking energy: -143.569 Base-Backbone interact. energy: -1.739 local terms energy: -163.227358 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -31.347 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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -512.298115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.298115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.650323 (E_RNA) where: Base-Base interactions energy: -363.216 where: short stacking energy: -134.405 Base-Backbone interact. energy: -2.251 local terms energy: -147.182863 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -447.165536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.165536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.485657 (E_RNA) where: Base-Base interactions energy: -291.162 where: short stacking energy: -126.866 Base-Backbone interact. energy: -0.976 local terms energy: -155.347180 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -443.221279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.221279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.569196 (E_RNA) where: Base-Base interactions energy: -297.711 where: short stacking energy: -114.325 Base-Backbone interact. energy: -0.207 local terms energy: -145.651969 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -360.278426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.278426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.016086 (E_RNA) where: Base-Base interactions energy: -242.952 where: short stacking energy: -98.798 Base-Backbone interact. energy: 0.492 local terms energy: -118.555688 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -14.741 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: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -620.119253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.119253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.222464 (E_RNA) where: Base-Base interactions energy: -432.488 where: short stacking energy: -184.326 Base-Backbone interact. energy: -1.693 local terms energy: -186.041390 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -597.468832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.468832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533742 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -176.133 Base-Backbone interact. energy: -0.737 local terms energy: -183.730243 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -569.359298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.359298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.415073 (E_RNA) where: Base-Base interactions energy: -388.110 where: short stacking energy: -159.687 Base-Backbone interact. energy: -1.879 local terms energy: -179.425522 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -520.611000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.611000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.756019 (E_RNA) where: Base-Base interactions energy: -351.191 where: short stacking energy: -147.782 Base-Backbone interact. energy: 0.405 local terms energy: -169.970081 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -520.243992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.243992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.427306 (E_RNA) where: Base-Base interactions energy: -352.574 where: short stacking energy: -140.755 Base-Backbone interact. energy: -1.268 local terms energy: -166.586084 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -490.824781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.824781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.558627 (E_RNA) where: Base-Base interactions energy: -346.744 where: short stacking energy: -132.241 Base-Backbone interact. energy: -1.155 local terms energy: -143.659737 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -30.560 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -503.070156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.070156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.616354 (E_RNA) where: Base-Base interactions energy: -354.701 where: short stacking energy: -143.015 Base-Backbone interact. energy: 1.155 local terms energy: -150.070978 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -33.912 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: 103 Temperature: 1.250000 Total energy: -451.277249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.277249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.763001 (E_RNA) where: Base-Base interactions energy: -307.875 where: short stacking energy: -125.678 Base-Backbone interact. energy: 1.258 local terms energy: -145.146485 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -28.243 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: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -461.175024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.175024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.882004 (E_RNA) where: Base-Base interactions energy: -326.665 where: short stacking energy: -131.273 Base-Backbone interact. energy: -1.179 local terms energy: -134.038507 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -33.258 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: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -400.225462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.225462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.351213 (E_RNA) where: Base-Base interactions energy: -271.276 where: short stacking energy: -106.460 Base-Backbone interact. energy: -2.178 local terms energy: -126.896832 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -600.823230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.823230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.031278 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -177.787 Base-Backbone interact. energy: -1.492 local terms energy: -176.964704 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -49.074 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: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -608.802172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.802172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.151392 (E_RNA) where: Base-Base interactions energy: -437.751 where: short stacking energy: -175.795 Base-Backbone interact. energy: -1.031 local terms energy: -170.369668 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -41.838 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: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -543.504687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.504687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.602261 (E_RNA) where: Base-Base interactions energy: -374.351 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.304 local terms energy: -168.947676 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -546.126993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.126993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.272116 (E_RNA) where: Base-Base interactions energy: -382.706 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.813 local terms energy: -163.753002 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -514.033313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.033313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.229095 (E_RNA) where: Base-Base interactions energy: -353.700 where: short stacking energy: -140.860 Base-Backbone interact. energy: -1.414 local terms energy: -159.114880 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -509.753094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.753094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.442277 (E_RNA) where: Base-Base interactions energy: -343.034 where: short stacking energy: -140.181 Base-Backbone interact. energy: 0.262 local terms energy: -167.670255 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -35.158 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: 104 Temperature: 1.200000 Total energy: -451.242049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.242049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.451497 (E_RNA) where: Base-Base interactions energy: -326.229 where: short stacking energy: -109.450 Base-Backbone interact. energy: -1.197 local terms energy: -124.025070 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -20.343 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: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -473.728563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.728563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.069230 (E_RNA) where: Base-Base interactions energy: -337.122 where: short stacking energy: -133.451 Base-Backbone interact. energy: -1.442 local terms energy: -135.504635 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -409.495788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.495788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.764292 (E_RNA) where: Base-Base interactions energy: -268.936 where: short stacking energy: -114.572 Base-Backbone interact. energy: -1.019 local terms energy: -139.808400 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -402.143644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.143644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.847716 (E_RNA) where: Base-Base interactions energy: -282.549 where: short stacking energy: -114.140 Base-Backbone interact. energy: -0.788 local terms energy: -121.511102 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -599.683807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.683807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.539572 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -175.079 Base-Backbone interact. energy: -1.064 local terms energy: -189.130478 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -592.299833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.299833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.377260 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.648 local terms energy: -178.570142 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -41.654 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: 105 Temperature: 1.000000 Total energy: -564.062251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.062251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.211572 (E_RNA) where: Base-Base interactions energy: -390.091 where: short stacking energy: -152.573 Base-Backbone interact. energy: -0.299 local terms energy: -173.822021 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -538.799885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.799885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.214573 (E_RNA) where: Base-Base interactions energy: -377.775 where: short stacking energy: -143.802 Base-Backbone interact. energy: -1.477 local terms energy: -159.962842 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -34.613 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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -509.344957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.344957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.570770 (E_RNA) where: Base-Base interactions energy: -347.417 where: short stacking energy: -146.851 Base-Backbone interact. energy: -1.545 local terms energy: -160.607877 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -506.888078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.888078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.927507 (E_RNA) where: Base-Base interactions energy: -349.589 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.741 local terms energy: -156.597421 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -37.121 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -421.915052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.915052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.094495 (E_RNA) where: Base-Base interactions energy: -288.540 where: short stacking energy: -113.359 Base-Backbone interact. energy: 0.254 local terms energy: -133.808343 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -463.179361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.179361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.319949 (E_RNA) where: Base-Base interactions energy: -344.706 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.713 local terms energy: -117.901176 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -24.230 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: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -426.567795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.567795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.785227 (E_RNA) where: Base-Base interactions energy: -310.263 where: short stacking energy: -127.591 Base-Backbone interact. energy: -0.583 local terms energy: -115.939031 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -428.189675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.189675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.273976 (E_RNA) where: Base-Base interactions energy: -292.311 where: short stacking energy: -122.766 Base-Backbone interact. energy: -1.251 local terms energy: -134.711824 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -605.086484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.086484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.143001 (E_RNA) where: Base-Base interactions energy: -424.433 where: short stacking energy: -175.620 Base-Backbone interact. energy: -2.215 local terms energy: -178.494793 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.433 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: 106 Temperature: 0.950000 Total energy: -600.078317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.078317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.278756 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -185.064 Base-Backbone interact. energy: 1.336 local terms energy: -184.459335 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -46.468 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: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -552.969270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.969270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.047792 (E_RNA) where: Base-Base interactions energy: -389.226 where: short stacking energy: -151.911 Base-Backbone interact. energy: -0.271 local terms energy: -163.550129 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -540.490623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.490623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.309340 (E_RNA) where: Base-Base interactions energy: -381.282 where: short stacking energy: -153.598 Base-Backbone interact. energy: -1.213 local terms energy: -158.814660 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -37.129 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: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -509.827395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.827395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.969113 (E_RNA) where: Base-Base interactions energy: -347.746 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.880 local terms energy: -161.342622 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -35.333 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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -506.607320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.607320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.707250 (E_RNA) where: Base-Base interactions energy: -361.959 where: short stacking energy: -145.076 Base-Backbone interact. energy: -1.653 local terms energy: -143.095696 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -36.641 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: 106 Temperature: 1.200000 Total energy: -492.926858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.926858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.392825 (E_RNA) where: Base-Base interactions energy: -345.394 where: short stacking energy: -133.425 Base-Backbone interact. energy: -0.539 local terms energy: -147.460614 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -34.180 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -443.636798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.636798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.401349 (E_RNA) where: Base-Base interactions energy: -295.856 where: short stacking energy: -114.356 Base-Backbone interact. energy: 0.248 local terms energy: -148.793165 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -417.293181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.293181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.435019 (E_RNA) where: Base-Base interactions energy: -264.969 where: short stacking energy: -115.306 Base-Backbone interact. energy: 1.604 local terms energy: -154.070153 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -390.691032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.691032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.747345 (E_RNA) where: Base-Base interactions energy: -253.378 where: short stacking energy: -114.680 Base-Backbone interact. energy: 2.153 local terms energy: -139.522081 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -27.748 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: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -631.752121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.752121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.100572 (E_RNA) where: Base-Base interactions energy: -442.943 where: short stacking energy: -181.249 Base-Backbone interact. energy: -1.093 local terms energy: -188.064813 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -590.659939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.659939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.892992 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -174.853 Base-Backbone interact. energy: 0.118 local terms energy: -177.670345 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -46.419 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: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -574.637820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.637820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.872202 (E_RNA) where: Base-Base interactions energy: -396.551 where: short stacking energy: -162.514 Base-Backbone interact. energy: -1.083 local terms energy: -177.238121 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -38.160 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -515.419713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.419713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.493424 (E_RNA) where: Base-Base interactions energy: -357.576 where: short stacking energy: -153.224 Base-Backbone interact. energy: -1.511 local terms energy: -156.407059 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -37.286 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: 107 Temperature: 1.100000 Total energy: -532.231636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.231636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.540329 (E_RNA) where: Base-Base interactions energy: -370.603 where: short stacking energy: -150.612 Base-Backbone interact. energy: -1.011 local terms energy: -160.926285 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -37.920 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: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -529.002965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.002965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.143150 (E_RNA) where: Base-Base interactions energy: -367.688 where: short stacking energy: -140.962 Base-Backbone interact. energy: -1.246 local terms energy: -160.209419 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -30.962 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: 107 Temperature: 1.200000 Total energy: -510.413427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.413427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.811497 (E_RNA) where: Base-Base interactions energy: -347.247 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.663 local terms energy: -162.900856 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -31.478 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: 107 Temperature: 1.250000 Total energy: -446.978614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.978614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.030625 (E_RNA) where: Base-Base interactions energy: -308.661 where: short stacking energy: -112.888 Base-Backbone interact. energy: 0.661 local terms energy: -139.031401 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -23.280 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: 107 Temperature: 1.300000 Total energy: -442.914207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.914207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.033884 (E_RNA) where: Base-Base interactions energy: -293.831 where: short stacking energy: -125.404 Base-Backbone interact. energy: -0.719 local terms energy: -148.483981 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -399.702585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.702585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.643681 (E_RNA) where: Base-Base interactions energy: -260.325 where: short stacking energy: -108.677 Base-Backbone interact. energy: -1.039 local terms energy: -139.279563 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -613.293044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.293044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.398692 (E_RNA) where: Base-Base interactions energy: -441.223 where: short stacking energy: -177.446 Base-Backbone interact. energy: 1.800 local terms energy: -173.975099 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -570.379835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.379835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.547234 (E_RNA) where: Base-Base interactions energy: -398.682 where: short stacking energy: -152.036 Base-Backbone interact. energy: -1.326 local terms energy: -170.539895 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -34.644 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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -573.010580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.427233 (E_RNA) where: Base-Base interactions energy: -403.174 where: short stacking energy: -175.212 Base-Backbone interact. energy: -1.079 local terms energy: -169.174215 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -43.779 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: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -524.869847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.869847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.385984 (E_RNA) where: Base-Base interactions energy: -354.639 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.755 local terms energy: -169.991987 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -566.091024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.091024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.334203 (E_RNA) where: Base-Base interactions energy: -398.892 where: short stacking energy: -162.972 Base-Backbone interact. energy: -1.199 local terms energy: -166.243847 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -532.906745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.906745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.966821 (E_RNA) where: Base-Base interactions energy: -380.225 where: short stacking energy: -140.849 Base-Backbone interact. energy: -1.301 local terms energy: -151.441196 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -36.818 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: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -502.176263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.176263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.499795 (E_RNA) where: Base-Base interactions energy: -344.296 where: short stacking energy: -155.504 Base-Backbone interact. energy: 0.242 local terms energy: -158.445814 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -476.258066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.258066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.356684 (E_RNA) where: Base-Base interactions energy: -333.763 where: short stacking energy: -124.661 Base-Backbone interact. energy: -0.954 local terms energy: -141.639684 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -406.501377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.501377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.167378 (E_RNA) where: Base-Base interactions energy: -272.362 where: short stacking energy: -111.630 Base-Backbone interact. energy: -0.535 local terms energy: -134.270818 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -393.521236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.521236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.895800 (E_RNA) where: Base-Base interactions energy: -258.083 where: short stacking energy: -104.984 Base-Backbone interact. energy: -0.858 local terms energy: -134.954890 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -616.023129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.023129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.358587 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -173.048 Base-Backbone interact. energy: 0.264 local terms energy: -179.725412 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -576.190648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.190648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.316365 (E_RNA) where: Base-Base interactions energy: -395.284 where: short stacking energy: -159.265 Base-Backbone interact. energy: 0.231 local terms energy: -181.262845 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -554.379162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.379162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833324 (E_RNA) where: Base-Base interactions energy: -384.176 where: short stacking energy: -154.077 Base-Backbone interact. energy: 0.830 local terms energy: -171.487154 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -565.233807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.403517 (E_RNA) where: Base-Base interactions energy: -398.598 where: short stacking energy: -153.797 Base-Backbone interact. energy: 1.904 local terms energy: -168.709599 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -511.143367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.143367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.531015 (E_RNA) where: Base-Base interactions energy: -347.764 where: short stacking energy: -133.641 Base-Backbone interact. energy: -2.526 local terms energy: -161.241057 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -522.408191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.408191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.630517 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -150.430 Base-Backbone interact. energy: -1.724 local terms energy: -151.914262 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -481.099323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.099323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.361525 (E_RNA) where: Base-Base interactions energy: -334.828 where: short stacking energy: -135.848 Base-Backbone interact. energy: 5.567 local terms energy: -152.100567 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -471.311159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.311159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.517773 (E_RNA) where: Base-Base interactions energy: -327.834 where: short stacking energy: -124.689 Base-Backbone interact. energy: -0.393 local terms energy: -143.291272 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -442.494168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.494168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.150666 (E_RNA) where: Base-Base interactions energy: -298.718 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.371 local terms energy: -144.061306 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -30.049 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: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -410.740391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.740391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.027185 (E_RNA) where: Base-Base interactions energy: -262.470 where: short stacking energy: -111.157 Base-Backbone interact. energy: -0.499 local terms energy: -148.058149 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -627.985797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.985797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.295995 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -170.335 Base-Backbone interact. energy: 0.611 local terms energy: -197.440438 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.289 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: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -576.259576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.259576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.287763 (E_RNA) where: Base-Base interactions energy: -388.775 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.152 local terms energy: -187.361200 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -570.726794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.726794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.967108 (E_RNA) where: Base-Base interactions energy: -402.920 where: short stacking energy: -157.333 Base-Backbone interact. energy: 2.554 local terms energy: -170.601001 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -41.248 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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -538.907674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.907674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135523 (E_RNA) where: Base-Base interactions energy: -374.158 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.959 local terms energy: -164.019309 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -39.877 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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -498.581823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.581823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.881865 (E_RNA) where: Base-Base interactions energy: -349.487 where: short stacking energy: -144.077 Base-Backbone interact. energy: -2.416 local terms energy: -146.978610 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -31.438 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -505.651599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.651599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.942158 (E_RNA) where: Base-Base interactions energy: -343.971 where: short stacking energy: -142.238 Base-Backbone interact. energy: -0.758 local terms energy: -161.213259 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -480.385256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.385256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.612108 (E_RNA) where: Base-Base interactions energy: -336.881 where: short stacking energy: -126.717 Base-Backbone interact. energy: -1.497 local terms energy: -142.234344 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -469.919282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.919282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.235617 (E_RNA) where: Base-Base interactions energy: -323.648 where: short stacking energy: -120.608 Base-Backbone interact. energy: -1.164 local terms energy: -145.423184 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -433.888229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.888229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.702600 (E_RNA) where: Base-Base interactions energy: -281.450 where: short stacking energy: -120.904 Base-Backbone interact. energy: -1.256 local terms energy: -151.996165 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -412.741023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.741023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.798012 (E_RNA) where: Base-Base interactions energy: -288.130 where: short stacking energy: -113.997 Base-Backbone interact. energy: -0.192 local terms energy: -124.476358 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -20.598 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: 111 Temperature: 0.900000 Total energy: -625.749980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.749980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.796086 (E_RNA) where: Base-Base interactions energy: -438.825 where: short stacking energy: -187.137 Base-Backbone interact. energy: -0.452 local terms energy: -186.518914 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -585.194502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.194502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.336601 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -160.558 Base-Backbone interact. energy: -2.012 local terms energy: -162.896656 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -562.482732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.482732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.857159 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -175.325 Base-Backbone interact. energy: -1.267 local terms energy: -166.709276 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -535.527358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.527358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.642551 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.041 local terms energy: -161.450847 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -518.454722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.454722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.108992 (E_RNA) where: Base-Base interactions energy: -371.480 where: short stacking energy: -141.016 Base-Backbone interact. energy: 0.205 local terms energy: -147.834237 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -31.630 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: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -477.730943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.730943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.005646 (E_RNA) where: Base-Base interactions energy: -322.897 where: short stacking energy: -128.106 Base-Backbone interact. energy: -2.450 local terms energy: -152.658065 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -467.003523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.003523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.096974 (E_RNA) where: Base-Base interactions energy: -336.411 where: short stacking energy: -129.936 Base-Backbone interact. energy: 3.948 local terms energy: -135.634403 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -32.787 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: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -469.572381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.572381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.648121 (E_RNA) where: Base-Base interactions energy: -341.410 where: short stacking energy: -133.514 Base-Backbone interact. energy: 1.813 local terms energy: -130.051110 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -26.716 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: 111 Temperature: 1.300000 Total energy: -450.225721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.225721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.391196 (E_RNA) where: Base-Base interactions energy: -301.178 where: short stacking energy: -125.829 Base-Backbone interact. energy: -0.362 local terms energy: -148.851064 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -28.933 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: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -408.319833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.319833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.565161 (E_RNA) where: Base-Base interactions energy: -276.262 where: short stacking energy: -110.919 Base-Backbone interact. energy: 3.673 local terms energy: -135.976045 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -25.588 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: 112 Temperature: 0.900000 Total energy: -627.847537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.847537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.090836 (E_RNA) where: Base-Base interactions energy: -445.477 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.757 local terms energy: -181.856366 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -44.379 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -590.567452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.567452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.653658 (E_RNA) where: Base-Base interactions energy: -413.976 where: short stacking energy: -152.320 Base-Backbone interact. energy: 2.450 local terms energy: -179.127720 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -36.144 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: 112 Temperature: 1.000000 Total energy: -570.647913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.647913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.014465 (E_RNA) where: Base-Base interactions energy: -388.917 where: short stacking energy: -175.140 Base-Backbone interact. energy: 0.201 local terms energy: -182.298126 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -44.200 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: 112 Temperature: 1.050000 Total energy: -529.367384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.367384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.693629 (E_RNA) where: Base-Base interactions energy: -371.805 where: short stacking energy: -150.898 Base-Backbone interact. energy: -2.809 local terms energy: -155.079761 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -38.728 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: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -531.303743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.303743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.413936 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.354 local terms energy: -144.000326 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -33.185 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: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -506.661843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.661843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.702455 (E_RNA) where: Base-Base interactions energy: -360.666 where: short stacking energy: -141.522 Base-Backbone interact. energy: -2.245 local terms energy: -143.791460 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -462.711919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.711919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.211960 (E_RNA) where: Base-Base interactions energy: -326.418 where: short stacking energy: -126.910 Base-Backbone interact. energy: 1.654 local terms energy: -138.447762 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -19.636 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: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -456.990683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.990683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.610850 (E_RNA) where: Base-Base interactions energy: -319.816 where: short stacking energy: -146.733 Base-Backbone interact. energy: -1.723 local terms energy: -136.072127 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -451.905516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.905516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.103564 (E_RNA) where: Base-Base interactions energy: -302.399 where: short stacking energy: -124.540 Base-Backbone interact. energy: -1.635 local terms energy: -148.069330 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -34.438 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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -393.466407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.466407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.161380 (E_RNA) where: Base-Base interactions energy: -247.325 where: short stacking energy: -110.635 Base-Backbone interact. energy: 0.680 local terms energy: -147.515672 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -20.011 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -625.466923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.466923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.142637 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -173.037 Base-Backbone interact. energy: -1.011 local terms energy: -196.806129 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -47.746 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: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -579.013059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.013059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.103667 (E_RNA) where: Base-Base interactions energy: -394.435 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.750 local terms energy: -183.918379 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -562.911665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.911665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.128697 (E_RNA) where: Base-Base interactions energy: -404.074 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.645 local terms energy: -158.409639 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -536.232478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.232478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.325964 (E_RNA) where: Base-Base interactions energy: -382.458 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.171 local terms energy: -153.697006 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -533.963346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.963346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.315609 (E_RNA) where: Base-Base interactions energy: -369.144 where: short stacking energy: -149.550 Base-Backbone interact. energy: -1.352 local terms energy: -163.819730 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -508.709568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.709568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.928797 (E_RNA) where: Base-Base interactions energy: -349.389 where: short stacking energy: -136.392 Base-Backbone interact. energy: -0.381 local terms energy: -159.159559 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -31.663 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: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -479.787155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.787155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.319100 (E_RNA) where: Base-Base interactions energy: -338.228 where: short stacking energy: -139.666 Base-Backbone interact. energy: -0.639 local terms energy: -141.452130 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -31.321 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: 113 Temperature: 1.250000 Total energy: -439.351054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.351054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.453183 (E_RNA) where: Base-Base interactions energy: -297.961 where: short stacking energy: -125.667 Base-Backbone interact. energy: 0.212 local terms energy: -141.704389 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -440.796017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.796017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.139477 (E_RNA) where: Base-Base interactions energy: -302.280 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.181 local terms energy: -138.677759 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -20.292 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: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -416.045957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.045957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.250671 (E_RNA) where: Base-Base interactions energy: -278.906 where: short stacking energy: -119.348 Base-Backbone interact. energy: -0.923 local terms energy: -136.421414 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -17.048 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: 114 Temperature: 0.900000 Total energy: -616.924900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.924900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.101021 (E_RNA) where: Base-Base interactions energy: -428.407 where: short stacking energy: -171.105 Base-Backbone interact. energy: 0.205 local terms energy: -188.899545 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -580.325369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.325369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.372982 (E_RNA) where: Base-Base interactions energy: -412.600 where: short stacking energy: -164.367 Base-Backbone interact. energy: -1.917 local terms energy: -165.855484 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -575.868338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.868338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.140865 (E_RNA) where: Base-Base interactions energy: -406.146 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.921 local terms energy: -169.073471 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -39.316 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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -528.059652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.059652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.184602 (E_RNA) where: Base-Base interactions energy: -372.801 where: short stacking energy: -156.042 Base-Backbone interact. energy: -1.568 local terms energy: -153.815838 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -525.755039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.755039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.862203 (E_RNA) where: Base-Base interactions energy: -371.106 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.009 local terms energy: -154.748114 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -493.359496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.359496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.536580 (E_RNA) where: Base-Base interactions energy: -342.187 where: short stacking energy: -129.516 Base-Backbone interact. energy: 2.145 local terms energy: -153.494201 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -463.477711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.477711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.698683 (E_RNA) where: Base-Base interactions energy: -320.158 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.068 local terms energy: -143.473606 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -460.095943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.095943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.523265 (E_RNA) where: Base-Base interactions energy: -305.882 where: short stacking energy: -129.206 Base-Backbone interact. energy: -0.523 local terms energy: -154.118786 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -460.023852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.023852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.159837 (E_RNA) where: Base-Base interactions energy: -319.095 where: short stacking energy: -117.881 Base-Backbone interact. energy: -1.020 local terms energy: -140.044993 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -24.593 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -405.294745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.294745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.704595 (E_RNA) where: Base-Base interactions energy: -265.409 where: short stacking energy: -116.565 Base-Backbone interact. energy: -0.206 local terms energy: -140.090036 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -23.018 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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -617.890173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.890173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.093556 (E_RNA) where: Base-Base interactions energy: -431.698 where: short stacking energy: -162.790 Base-Backbone interact. energy: -1.514 local terms energy: -184.881885 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -562.187705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.187705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.318312 (E_RNA) where: Base-Base interactions energy: -385.415 where: short stacking energy: -154.280 Base-Backbone interact. energy: -1.016 local terms energy: -175.886986 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -557.840963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.840963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.178768 (E_RNA) where: Base-Base interactions energy: -381.323 where: short stacking energy: -142.356 Base-Backbone interact. energy: -3.511 local terms energy: -173.345052 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -35.725 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -535.633720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.633720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.316398 (E_RNA) where: Base-Base interactions energy: -368.290 where: short stacking energy: -159.748 Base-Backbone interact. energy: -2.304 local terms energy: -165.722704 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -37.256 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -527.620169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.620169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.180323 (E_RNA) where: Base-Base interactions energy: -359.739 where: short stacking energy: -144.490 Base-Backbone interact. energy: 1.292 local terms energy: -169.733346 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -464.982704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.982704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.488170 (E_RNA) where: Base-Base interactions energy: -302.049 where: short stacking energy: -114.710 Base-Backbone interact. energy: -2.066 local terms energy: -161.372945 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -470.895622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.895622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.996529 (E_RNA) where: Base-Base interactions energy: -324.763 where: short stacking energy: -125.467 Base-Backbone interact. energy: 1.047 local terms energy: -147.280864 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -494.931344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.931344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.220958 (E_RNA) where: Base-Base interactions energy: -345.326 where: short stacking energy: -131.895 Base-Backbone interact. energy: 1.429 local terms energy: -151.324312 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -27.762 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: 115 Temperature: 1.300000 Total energy: -435.540909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.540909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.723516 (E_RNA) where: Base-Base interactions energy: -299.321 where: short stacking energy: -111.600 Base-Backbone interact. energy: -0.132 local terms energy: -136.270146 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -32.178 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: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -416.517345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.517345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.814352 (E_RNA) where: Base-Base interactions energy: -288.932 where: short stacking energy: -110.556 Base-Backbone interact. energy: -1.609 local terms energy: -126.272771 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -24.404 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: 116 Temperature: 0.900000 Total energy: -622.911268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.911268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.990275 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -166.626 Base-Backbone interact. energy: -1.830 local terms energy: -184.461964 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -568.658362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.658362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.960095 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -163.501 Base-Backbone interact. energy: -1.407 local terms energy: -177.917225 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -565.701492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.701492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.940076 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.890 local terms energy: -172.454658 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -550.149369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.149369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.411433 (E_RNA) where: Base-Base interactions energy: -378.752 where: short stacking energy: -156.729 Base-Backbone interact. energy: -2.640 local terms energy: -169.020120 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -523.482525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.482525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.874991 (E_RNA) where: Base-Base interactions energy: -354.979 where: short stacking energy: -136.696 Base-Backbone interact. energy: -2.555 local terms energy: -166.341169 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -36.729 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: 116 Temperature: 1.150000 Total energy: -515.266171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.266171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.740446 (E_RNA) where: Base-Base interactions energy: -348.752 where: short stacking energy: -135.018 Base-Backbone interact. energy: -1.198 local terms energy: -165.790555 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -492.720314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.720314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.044379 (E_RNA) where: Base-Base interactions energy: -340.491 where: short stacking energy: -140.927 Base-Backbone interact. energy: -1.822 local terms energy: -150.732242 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -468.134226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.134226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.840524 (E_RNA) where: Base-Base interactions energy: -321.406 where: short stacking energy: -120.823 Base-Backbone interact. energy: -0.223 local terms energy: -147.211775 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -24.197 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: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -422.834664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.834664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.492379 (E_RNA) where: Base-Base interactions energy: -287.661 where: short stacking energy: -117.952 Base-Backbone interact. energy: -0.470 local terms energy: -135.361211 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -28.671 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: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -414.621042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.621042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.515798 (E_RNA) where: Base-Base interactions energy: -293.668 where: short stacking energy: -127.004 Base-Backbone interact. energy: 1.084 local terms energy: -122.932053 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -24.750 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: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -622.937561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.937561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.348075 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.761 local terms energy: -182.431376 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -569.170042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.170042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.182786 (E_RNA) where: Base-Base interactions energy: -391.018 where: short stacking energy: -159.614 Base-Backbone interact. energy: 1.540 local terms energy: -179.704406 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -40.590 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: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -569.417244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.417244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.550278 (E_RNA) where: Base-Base interactions energy: -381.060 where: short stacking energy: -154.950 Base-Backbone interact. energy: -1.672 local terms energy: -186.818430 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -545.822453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.822453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.124916 (E_RNA) where: Base-Base interactions energy: -380.306 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.694 local terms energy: -165.125275 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -37.810 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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -516.668238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.668238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.711732 (E_RNA) where: Base-Base interactions energy: -345.122 where: short stacking energy: -144.363 Base-Backbone interact. energy: -0.942 local terms energy: -170.647499 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -490.506658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.506658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.762425 (E_RNA) where: Base-Base interactions energy: -332.585 where: short stacking energy: -135.525 Base-Backbone interact. energy: 2.970 local terms energy: -161.147320 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -501.567420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.567420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.259710 (E_RNA) where: Base-Base interactions energy: -355.450 where: short stacking energy: -144.296 Base-Backbone interact. energy: -0.344 local terms energy: -146.465949 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -28.695 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: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -472.947257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.947257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.140826 (E_RNA) where: Base-Base interactions energy: -319.381 where: short stacking energy: -126.882 Base-Backbone interact. energy: -0.236 local terms energy: -154.523871 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 1.194 (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: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -434.282293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.282293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.005956 (E_RNA) where: Base-Base interactions energy: -292.571 where: short stacking energy: -129.805 Base-Backbone interact. energy: -1.485 local terms energy: -140.949463 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -396.522675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.522675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.701292 (E_RNA) where: Base-Base interactions energy: -265.227 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.381 local terms energy: -131.093050 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -22.706 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: 118 Temperature: 0.900000 Total energy: -628.796719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.796719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.146968 (E_RNA) where: Base-Base interactions energy: -441.665 where: short stacking energy: -179.603 Base-Backbone interact. energy: -0.687 local terms energy: -186.795307 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -578.046769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.046769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.396782 (E_RNA) where: Base-Base interactions energy: -397.934 where: short stacking energy: -166.544 Base-Backbone interact. energy: 1.095 local terms energy: -181.558210 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -44.986 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: 118 Temperature: 1.000000 Total energy: -565.455901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.455901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.743126 (E_RNA) where: Base-Base interactions energy: -381.197 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.935 local terms energy: -183.610937 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -44.140 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: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -535.686588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.686588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.461028 (E_RNA) where: Base-Base interactions energy: -364.908 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.721 local terms energy: -170.832125 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -486.136931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.136931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.542088 (E_RNA) where: Base-Base interactions energy: -341.759 where: short stacking energy: -126.314 Base-Backbone interact. energy: -1.434 local terms energy: -143.349562 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -29.090 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: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -474.666589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.666589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.756809 (E_RNA) where: Base-Base interactions energy: -337.845 where: short stacking energy: -138.406 Base-Backbone interact. energy: 0.052 local terms energy: -136.963815 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -447.845134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.845134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.404392 (E_RNA) where: Base-Base interactions energy: -297.640 where: short stacking energy: -127.474 Base-Backbone interact. energy: -1.545 local terms energy: -149.219818 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -466.517046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.517046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.808923 (E_RNA) where: Base-Base interactions energy: -319.671 where: short stacking energy: -120.297 Base-Backbone interact. energy: 0.477 local terms energy: -147.614914 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -437.109958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.109958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.552763 (E_RNA) where: Base-Base interactions energy: -279.378 where: short stacking energy: -105.857 Base-Backbone interact. energy: 0.290 local terms energy: -158.464543 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -25.405 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: 118 Temperature: 1.350000 Total energy: -407.525748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.525748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.799824 (E_RNA) where: Base-Base interactions energy: -276.727 where: short stacking energy: -103.863 Base-Backbone interact. energy: 0.126 local terms energy: -131.198309 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -620.153082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.153082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.406379 (E_RNA) where: Base-Base interactions energy: -431.101 where: short stacking energy: -178.189 Base-Backbone interact. energy: -1.067 local terms energy: -188.238275 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -582.634640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.634640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.025946 (E_RNA) where: Base-Base interactions energy: -411.738 where: short stacking energy: -175.845 Base-Backbone interact. energy: 2.484 local terms energy: -173.771472 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -48.487 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: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -565.823325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.823325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.110138 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -161.685 Base-Backbone interact. energy: -1.407 local terms energy: -166.125924 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -39.544 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -563.943787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.943787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.189635 (E_RNA) where: Base-Base interactions energy: -398.737 where: short stacking energy: -152.903 Base-Backbone interact. energy: -1.177 local terms energy: -164.275123 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -494.606895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.606895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.731535 (E_RNA) where: Base-Base interactions energy: -332.455 where: short stacking energy: -128.919 Base-Backbone interact. energy: 0.934 local terms energy: -163.209998 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -501.293654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.293654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.423439 (E_RNA) where: Base-Base interactions energy: -358.520 where: short stacking energy: -130.915 Base-Backbone interact. energy: -1.509 local terms energy: -141.394567 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -27.209 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: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -457.247611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.247611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.407045 (E_RNA) where: Base-Base interactions energy: -308.967 where: short stacking energy: -121.237 Base-Backbone interact. energy: -2.376 local terms energy: -146.064855 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -24.591 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: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -439.051321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.051321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.805384 (E_RNA) where: Base-Base interactions energy: -294.296 where: short stacking energy: -136.019 Base-Backbone interact. energy: -0.842 local terms energy: -144.667826 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -403.926142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.926142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.157910 (E_RNA) where: Base-Base interactions energy: -281.095 where: short stacking energy: -111.330 Base-Backbone interact. energy: -1.121 local terms energy: -121.941960 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -412.539579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.539579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.552158 (E_RNA) where: Base-Base interactions energy: -276.074 where: short stacking energy: -103.546 Base-Backbone interact. energy: -1.751 local terms energy: -134.727962 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -19.819 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: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -588.697204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.697204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.718628 (E_RNA) where: Base-Base interactions energy: -408.765 where: short stacking energy: -170.377 Base-Backbone interact. energy: 0.865 local terms energy: -180.818453 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -612.061218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.061218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.482398 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -168.820 Base-Backbone interact. energy: -1.269 local terms energy: -189.113579 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -47.364 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: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -550.276821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.276821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.716212 (E_RNA) where: Base-Base interactions energy: -367.348 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.624 local terms energy: -182.744287 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -555.433744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.433744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.755721 (E_RNA) where: Base-Base interactions energy: -376.017 where: short stacking energy: -154.760 Base-Backbone interact. energy: -2.697 local terms energy: -177.041317 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -519.273788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.273788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.606348 (E_RNA) where: Base-Base interactions energy: -364.163 where: short stacking energy: -143.115 Base-Backbone interact. energy: 0.661 local terms energy: -156.104190 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -30.548 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -486.420743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.420743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.766633 (E_RNA) where: Base-Base interactions energy: -326.852 where: short stacking energy: -129.599 Base-Backbone interact. energy: -0.372 local terms energy: -159.542279 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -474.015737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.015737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.407496 (E_RNA) where: Base-Base interactions energy: -324.148 where: short stacking energy: -129.588 Base-Backbone interact. energy: -1.764 local terms energy: -148.495830 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -31.672 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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -432.950842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.950842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.255084 (E_RNA) where: Base-Base interactions energy: -296.560 where: short stacking energy: -117.648 Base-Backbone interact. energy: -0.890 local terms energy: -135.805209 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -33.103 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: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -421.725896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.725896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.267453 (E_RNA) where: Base-Base interactions energy: -284.019 where: short stacking energy: -117.821 Base-Backbone interact. energy: 1.210 local terms energy: -139.458967 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -430.295095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.295095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.446353 (E_RNA) where: Base-Base interactions energy: -292.951 where: short stacking energy: -131.015 Base-Backbone interact. energy: 0.239 local terms energy: -137.734510 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -30.738 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: 121 Temperature: 0.900000 Total energy: -600.048007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.048007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.204338 (E_RNA) where: Base-Base interactions energy: -423.079 where: short stacking energy: -173.313 Base-Backbone interact. energy: -0.591 local terms energy: -176.534855 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -611.504254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.504254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.383126 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -177.875 Base-Backbone interact. energy: 0.096 local terms energy: -183.597711 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -45.207 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: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -551.953763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.953763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.069064 (E_RNA) where: Base-Base interactions energy: -380.738 where: short stacking energy: -159.997 Base-Backbone interact. energy: 2.242 local terms energy: -173.572997 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -41.395 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: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -549.606414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.606414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.631182 (E_RNA) where: Base-Base interactions energy: -378.741 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.995 local terms energy: -169.895412 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -517.189179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.189179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.781014 (E_RNA) where: Base-Base interactions energy: -350.617 where: short stacking energy: -143.952 Base-Backbone interact. energy: -0.355 local terms energy: -166.808492 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -42.473 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: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -478.003970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.003970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.519102 (E_RNA) where: Base-Base interactions energy: -319.202 where: short stacking energy: -121.285 Base-Backbone interact. energy: -1.332 local terms energy: -157.984732 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -439.542866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.542866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.818731 (E_RNA) where: Base-Base interactions energy: -312.902 where: short stacking energy: -123.651 Base-Backbone interact. energy: -1.140 local terms energy: -125.776911 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -418.737414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.737414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.182431 (E_RNA) where: Base-Base interactions energy: -282.065 where: short stacking energy: -116.158 Base-Backbone interact. energy: 0.113 local terms energy: -137.230354 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -28.902 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: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -418.731959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.731959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.154635 (E_RNA) where: Base-Base interactions energy: -274.760 where: short stacking energy: -123.542 Base-Backbone interact. energy: -1.508 local terms energy: -142.886585 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -425.565003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.565003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.621491 (E_RNA) where: Base-Base interactions energy: -282.095 where: short stacking energy: -114.422 Base-Backbone interact. energy: 0.547 local terms energy: -144.073903 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -24.144 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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -615.509008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.509008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.555772 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.884 local terms energy: -182.272885 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -43.310 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: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -591.947270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.947270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.561579 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -174.321 Base-Backbone interact. energy: -2.258 local terms energy: -164.141870 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -44.512 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: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -597.154923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.154923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.270402 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -168.791 Base-Backbone interact. energy: -1.353 local terms energy: -169.676387 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -543.854492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.854492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.257006 (E_RNA) where: Base-Base interactions energy: -368.215 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.841 local terms energy: -175.201040 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -33.736 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: 122 Temperature: 1.100000 Total energy: -531.715022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.715022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.174779 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -151.177 Base-Backbone interact. energy: -1.239 local terms energy: -154.945339 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -458.910800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.910800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.935644 (E_RNA) where: Base-Base interactions energy: -322.128 where: short stacking energy: -125.372 Base-Backbone interact. energy: -0.830 local terms energy: -135.977775 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -440.137367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.137367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.522115 (E_RNA) where: Base-Base interactions energy: -285.640 where: short stacking energy: -137.594 Base-Backbone interact. energy: -0.943 local terms energy: -153.938809 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -480.779458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.779458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.080549 (E_RNA) where: Base-Base interactions energy: -350.078 where: short stacking energy: -126.423 Base-Backbone interact. energy: 0.648 local terms energy: -131.650275 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -414.384485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.384485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.724628 (E_RNA) where: Base-Base interactions energy: -278.778 where: short stacking energy: -111.938 Base-Backbone interact. energy: 0.550 local terms energy: -136.496047 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -388.950751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.950751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.463517 (E_RNA) where: Base-Base interactions energy: -255.391 where: short stacking energy: -92.471 Base-Backbone interact. energy: -1.234 local terms energy: -132.839130 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -617.790179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.790179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.855181 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -166.635 Base-Backbone interact. energy: -1.113 local terms energy: -181.687985 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -599.580429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.580429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768722 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -169.283 Base-Backbone interact. energy: 0.786 local terms energy: -181.507990 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -47.777 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -578.581976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.581976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.123978 (E_RNA) where: Base-Base interactions energy: -405.238 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.611 local terms energy: -173.275308 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -43.887 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: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -552.085269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.085269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.249753 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -150.562 Base-Backbone interact. energy: 1.927 local terms energy: -158.028552 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -513.268569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.268569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.354870 (E_RNA) where: Base-Base interactions energy: -349.164 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.528 local terms energy: -163.662639 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -475.018963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.018963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.507770 (E_RNA) where: Base-Base interactions energy: -304.524 where: short stacking energy: -139.613 Base-Backbone interact. energy: 0.910 local terms energy: -171.894171 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -44.266 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: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -438.381200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.381200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.539890 (E_RNA) where: Base-Base interactions energy: -306.119 where: short stacking energy: -130.213 Base-Backbone interact. energy: -1.794 local terms energy: -130.626657 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -448.993481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.993481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.178270 (E_RNA) where: Base-Base interactions energy: -311.101 where: short stacking energy: -121.959 Base-Backbone interact. energy: 0.292 local terms energy: -138.368566 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -386.666368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.666368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.990812 (E_RNA) where: Base-Base interactions energy: -266.954 where: short stacking energy: -111.503 Base-Backbone interact. energy: -1.441 local terms energy: -118.595909 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -387.314829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.314829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.882325 (E_RNA) where: Base-Base interactions energy: -257.405 where: short stacking energy: -105.531 Base-Backbone interact. energy: -0.244 local terms energy: -130.233761 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -632.165153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.165153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.331739 (E_RNA) where: Base-Base interactions energy: -443.599 where: short stacking energy: -176.600 Base-Backbone interact. energy: -0.508 local terms energy: -188.224964 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -558.379958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.379958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.487039 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -160.405 Base-Backbone interact. energy: -1.185 local terms energy: -174.244966 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -580.611841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.611841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.926750 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.381 local terms energy: -180.394260 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -45.663 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: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -534.379494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.379494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.771695 (E_RNA) where: Base-Base interactions energy: -373.571 where: short stacking energy: -154.094 Base-Backbone interact. energy: 0.151 local terms energy: -161.351438 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -498.261548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.261548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.345100 (E_RNA) where: Base-Base interactions energy: -336.468 where: short stacking energy: -133.974 Base-Backbone interact. energy: 0.837 local terms energy: -162.713728 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -37.308 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: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -467.688315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.688315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.890041 (E_RNA) where: Base-Base interactions energy: -326.738 where: short stacking energy: -127.688 Base-Backbone interact. energy: -1.397 local terms energy: -139.754900 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -460.073090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.073090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.682431 (E_RNA) where: Base-Base interactions energy: -322.491 where: short stacking energy: -133.272 Base-Backbone interact. energy: 0.460 local terms energy: -138.652255 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -401.998955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.998955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.054230 (E_RNA) where: Base-Base interactions energy: -272.045 where: short stacking energy: -105.387 Base-Backbone interact. energy: -1.539 local terms energy: -128.469597 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -398.459796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.459796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.023867 (E_RNA) where: Base-Base interactions energy: -266.298 where: short stacking energy: -113.661 Base-Backbone interact. energy: 1.058 local terms energy: -133.784703 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -19.699 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: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -406.929855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.929855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.159991 (E_RNA) where: Base-Base interactions energy: -288.898 where: short stacking energy: -116.293 Base-Backbone interact. energy: -0.967 local terms energy: -117.295610 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -621.926983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.926983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.971553 (E_RNA) where: Base-Base interactions energy: -439.531 where: short stacking energy: -164.309 Base-Backbone interact. energy: 0.334 local terms energy: -182.774736 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -41.791 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -583.426647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.426647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.820054 (E_RNA) where: Base-Base interactions energy: -403.164 where: short stacking energy: -183.301 Base-Backbone interact. energy: -0.287 local terms energy: -180.369090 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -47.049 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: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -557.506264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.506264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.667110 (E_RNA) where: Base-Base interactions energy: -383.927 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.956 local terms energy: -172.784385 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -541.251013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.251013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.652798 (E_RNA) where: Base-Base interactions energy: -375.431 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.663 local terms energy: -165.559268 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -32.431 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -494.305865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.305865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.555836 (E_RNA) where: Base-Base interactions energy: -350.625 where: short stacking energy: -137.924 Base-Backbone interact. energy: 0.915 local terms energy: -144.844868 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -498.660008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.660008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.198137 (E_RNA) where: Base-Base interactions energy: -350.250 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.255 local terms energy: -148.693881 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -461.125223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.125223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.274233 (E_RNA) where: Base-Base interactions energy: -317.414 where: short stacking energy: -122.792 Base-Backbone interact. energy: -0.775 local terms energy: -143.084971 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -26.948 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: 125 Temperature: 1.250000 Total energy: -392.469298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.469298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.602112 (E_RNA) where: Base-Base interactions energy: -259.742 where: short stacking energy: -103.259 Base-Backbone interact. energy: -0.470 local terms energy: -132.390463 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -22.787 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: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -407.209564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.209564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.246386 (E_RNA) where: Base-Base interactions energy: -261.686 where: short stacking energy: -116.832 Base-Backbone interact. energy: 0.021 local terms energy: -145.581683 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -391.636215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.636215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.805639 (E_RNA) where: Base-Base interactions energy: -263.025 where: short stacking energy: -110.025 Base-Backbone interact. energy: -0.407 local terms energy: -128.374179 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -19.327 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: 126 Temperature: 0.900000 Total energy: -628.295898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.295898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.469605 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -166.055 Base-Backbone interact. energy: 2.909 local terms energy: -192.801976 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -42.805 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: 126 Temperature: 0.950000 Total energy: -605.300611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.300611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.752584 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -171.757 Base-Backbone interact. energy: 0.999 local terms energy: -192.950552 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -43.602 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: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -565.150816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.150816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.200280 (E_RNA) where: Base-Base interactions energy: -390.164 where: short stacking energy: -157.642 Base-Backbone interact. energy: -1.476 local terms energy: -173.560513 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -560.703891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.703891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.917732 (E_RNA) where: Base-Base interactions energy: -390.515 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.889 local terms energy: -169.513696 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -509.197614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.197614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.496620 (E_RNA) where: Base-Base interactions energy: -342.820 where: short stacking energy: -147.418 Base-Backbone interact. energy: -1.009 local terms energy: -165.667747 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -489.458013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.458013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.779640 (E_RNA) where: Base-Base interactions energy: -332.801 where: short stacking energy: -133.462 Base-Backbone interact. energy: -0.496 local terms energy: -156.482101 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -437.536904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.536904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.877619 (E_RNA) where: Base-Base interactions energy: -306.542 where: short stacking energy: -113.169 Base-Backbone interact. energy: -0.734 local terms energy: -130.602338 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -381.514937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.514937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.010522 (E_RNA) where: Base-Base interactions energy: -244.631 where: short stacking energy: -99.374 Base-Backbone interact. energy: -0.972 local terms energy: -136.408035 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -411.841507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.841507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.933575 (E_RNA) where: Base-Base interactions energy: -289.421 where: short stacking energy: -109.108 Base-Backbone interact. energy: -0.297 local terms energy: -122.214838 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -27.154 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: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -403.042928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.042928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.415423 (E_RNA) where: Base-Base interactions energy: -286.618 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.785 local terms energy: -116.012573 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -618.185468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.185468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.456253 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -161.186 Base-Backbone interact. energy: 0.897 local terms energy: -188.909821 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -592.137320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.137320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.238628 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -175.531 Base-Backbone interact. energy: -1.030 local terms energy: -180.578976 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -47.567 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -572.861870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.861870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.027749 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -168.623 Base-Backbone interact. energy: -1.139 local terms energy: -174.289297 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -42.961 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -506.071684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.071684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.426346 (E_RNA) where: Base-Base interactions energy: -354.321 where: short stacking energy: -136.319 Base-Backbone interact. energy: -1.083 local terms energy: -151.021835 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -525.256732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.256732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.668192 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -149.969 Base-Backbone interact. energy: -1.089 local terms energy: -155.075475 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -31.177 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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -509.841952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.841952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.965972 (E_RNA) where: Base-Base interactions energy: -353.558 where: short stacking energy: -151.186 Base-Backbone interact. energy: -2.844 local terms energy: -153.564044 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -464.130944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.130944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.427698 (E_RNA) where: Base-Base interactions energy: -335.733 where: short stacking energy: -132.727 Base-Backbone interact. energy: 0.542 local terms energy: -129.237290 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -437.451005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.451005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.771094 (E_RNA) where: Base-Base interactions energy: -292.385 where: short stacking energy: -131.986 Base-Backbone interact. energy: -0.192 local terms energy: -145.194209 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -389.785119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.785119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.508417 (E_RNA) where: Base-Base interactions energy: -237.597 where: short stacking energy: -97.929 Base-Backbone interact. energy: -0.202 local terms energy: -152.709949 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -396.907008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.907008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.973868 (E_RNA) where: Base-Base interactions energy: -271.353 where: short stacking energy: -115.371 Base-Backbone interact. energy: 1.248 local terms energy: -126.868542 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -21.262 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: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -590.929965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.973925 (E_RNA) where: Base-Base interactions energy: -401.833 where: short stacking energy: -175.116 Base-Backbone interact. energy: -0.266 local terms energy: -188.875239 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -46.757 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: 128 Temperature: 0.950000 Total energy: -582.187225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.187225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274755 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.783 local terms energy: -167.331867 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -575.177932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.301952 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.525 local terms energy: -178.816389 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -40.451 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -526.907972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.907972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.027713 (E_RNA) where: Base-Base interactions energy: -360.508 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.208 local terms energy: -166.312403 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -508.519851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.519851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.708614 (E_RNA) where: Base-Base interactions energy: -355.252 where: short stacking energy: -150.544 Base-Backbone interact. energy: -1.142 local terms energy: -152.314214 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -503.705831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.705831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.242688 (E_RNA) where: Base-Base interactions energy: -344.990 where: short stacking energy: -131.172 Base-Backbone interact. energy: -2.410 local terms energy: -156.842621 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -35.558 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: 128 Temperature: 1.200000 Total energy: -450.323767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.323767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.963839 (E_RNA) where: Base-Base interactions energy: -305.196 where: short stacking energy: -136.985 Base-Backbone interact. energy: -0.434 local terms energy: -145.333727 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -35.676 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: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -432.243309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.243309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.408451 (E_RNA) where: Base-Base interactions energy: -308.022 where: short stacking energy: -119.466 Base-Backbone interact. energy: 0.153 local terms energy: -124.538534 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -24.121 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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -419.507865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.507865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.981944 (E_RNA) where: Base-Base interactions energy: -281.648 where: short stacking energy: -125.397 Base-Backbone interact. energy: 0.842 local terms energy: -139.176477 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -370.905560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.905560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.567533 (E_RNA) where: Base-Base interactions energy: -233.416 where: short stacking energy: -96.673 Base-Backbone interact. energy: -1.225 local terms energy: -136.926463 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -15.378 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -602.349218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.349218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.450266 (E_RNA) where: Base-Base interactions energy: -420.527 where: short stacking energy: -175.696 Base-Backbone interact. energy: -1.379 local terms energy: -180.544312 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -586.209298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.209298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.496534 (E_RNA) where: Base-Base interactions energy: -419.727 where: short stacking energy: -175.122 Base-Backbone interact. energy: 0.044 local terms energy: -166.813266 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -560.621084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.621084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.025639 (E_RNA) where: Base-Base interactions energy: -385.469 where: short stacking energy: -158.482 Base-Backbone interact. energy: 2.925 local terms energy: -178.481414 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -39.056 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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -545.067309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.067309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.328636 (E_RNA) where: Base-Base interactions energy: -380.966 where: short stacking energy: -146.436 Base-Backbone interact. energy: -0.984 local terms energy: -163.378643 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -520.103228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.103228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168803 (E_RNA) where: Base-Base interactions energy: -350.690 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.412 local terms energy: -169.066738 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -472.270328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.270328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.512124 (E_RNA) where: Base-Base interactions energy: -312.537 where: short stacking energy: -125.469 Base-Backbone interact. energy: -1.312 local terms energy: -158.663660 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -34.828 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: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -496.341540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.341540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.497320 (E_RNA) where: Base-Base interactions energy: -340.503 where: short stacking energy: -131.639 Base-Backbone interact. energy: -0.831 local terms energy: -155.163677 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -433.870642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.870642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.092603 (E_RNA) where: Base-Base interactions energy: -299.425 where: short stacking energy: -130.637 Base-Backbone interact. energy: -0.465 local terms energy: -134.202817 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -27.860 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -418.377117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.377117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.759572 (E_RNA) where: Base-Base interactions energy: -292.271 where: short stacking energy: -109.253 Base-Backbone interact. energy: -0.173 local terms energy: -126.315956 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -374.198696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.198696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.604382 (E_RNA) where: Base-Base interactions energy: -258.102 where: short stacking energy: -109.198 Base-Backbone interact. energy: -0.107 local terms energy: -116.395601 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -11.296 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -598.879695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.879695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135610 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -176.746 Base-Backbone interact. energy: -1.181 local terms energy: -185.183718 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -47.067 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: 130 Temperature: 0.950000 Total energy: -600.153249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.153249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.363122 (E_RNA) where: Base-Base interactions energy: -423.366 where: short stacking energy: -171.545 Base-Backbone interact. energy: 0.533 local terms energy: -177.529907 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -43.095 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: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -558.352783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.352783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.625577 (E_RNA) where: Base-Base interactions energy: -375.948 where: short stacking energy: -165.253 Base-Backbone interact. energy: -1.963 local terms energy: -180.713894 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -38.326 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: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -527.843032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.843032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.521013 (E_RNA) where: Base-Base interactions energy: -373.387 where: short stacking energy: -132.608 Base-Backbone interact. energy: -1.949 local terms energy: -153.185176 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -32.860 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -505.605921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.605921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.882316 (E_RNA) where: Base-Base interactions energy: -339.810 where: short stacking energy: -126.167 Base-Backbone interact. energy: -0.707 local terms energy: -165.364653 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -483.481059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.481059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.937824 (E_RNA) where: Base-Base interactions energy: -331.458 where: short stacking energy: -138.232 Base-Backbone interact. energy: 0.439 local terms energy: -152.918907 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -511.272274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.272274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.757634 (E_RNA) where: Base-Base interactions energy: -363.477 where: short stacking energy: -146.529 Base-Backbone interact. energy: -0.878 local terms energy: -147.402812 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -421.675227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.675227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.952333 (E_RNA) where: Base-Base interactions energy: -276.728 where: short stacking energy: -113.938 Base-Backbone interact. energy: -0.321 local terms energy: -144.903301 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -420.157131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.157131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.415371 (E_RNA) where: Base-Base interactions energy: -275.937 where: short stacking energy: -105.396 Base-Backbone interact. energy: -0.813 local terms energy: -143.664880 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -385.264706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.264706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.320853 (E_RNA) where: Base-Base interactions energy: -266.884 where: short stacking energy: -102.523 Base-Backbone interact. energy: -1.464 local terms energy: -116.972704 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -20.248 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: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -598.716123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.716123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.857952 (E_RNA) where: Base-Base interactions energy: -406.292 where: short stacking energy: -181.261 Base-Backbone interact. energy: -0.877 local terms energy: -191.689479 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -42.868 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: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -559.899374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.899374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.960443 (E_RNA) where: Base-Base interactions energy: -377.531 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.472 local terms energy: -181.957890 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -598.547993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.547993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.784368 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -171.249 Base-Backbone interact. energy: 0.718 local terms energy: -172.675018 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -525.601112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.601112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.731194 (E_RNA) where: Base-Base interactions energy: -361.861 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.653 local terms energy: -163.217697 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -517.513276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.513276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.625770 (E_RNA) where: Base-Base interactions energy: -358.317 where: short stacking energy: -145.702 Base-Backbone interact. energy: 0.327 local terms energy: -160.635263 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -499.422530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.422530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.589020 (E_RNA) where: Base-Base interactions energy: -353.277 where: short stacking energy: -148.618 Base-Backbone interact. energy: 1.638 local terms energy: -147.950158 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -462.155368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.155368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.210490 (E_RNA) where: Base-Base interactions energy: -323.841 where: short stacking energy: -137.886 Base-Backbone interact. energy: 1.935 local terms energy: -140.304525 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -28.598 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: 131 Temperature: 1.250000 Total energy: -455.577349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.577349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.672413 (E_RNA) where: Base-Base interactions energy: -307.534 where: short stacking energy: -129.616 Base-Backbone interact. energy: -4.210 local terms energy: -143.928223 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -423.196371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.196371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.717079 (E_RNA) where: Base-Base interactions energy: -299.744 where: short stacking energy: -120.016 Base-Backbone interact. energy: -0.997 local terms energy: -122.975920 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -19.638 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: 131 Temperature: 1.350000 Total energy: -392.363762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.363762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.138916 (E_RNA) where: Base-Base interactions energy: -271.664 where: short stacking energy: -104.224 Base-Backbone interact. energy: -0.379 local terms energy: -121.096300 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -589.496974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.496974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.929331 (E_RNA) where: Base-Base interactions energy: -405.071 where: short stacking energy: -165.100 Base-Backbone interact. energy: -1.312 local terms energy: -183.546597 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -573.071322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.071322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.209274 (E_RNA) where: Base-Base interactions energy: -393.669 where: short stacking energy: -173.736 Base-Backbone interact. energy: 0.656 local terms energy: -180.195839 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -43.654 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -578.931432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.931432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.283923 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -158.875 Base-Backbone interact. energy: 0.614 local terms energy: -169.005269 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -45.332 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -534.376447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.376447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.394578 (E_RNA) where: Base-Base interactions energy: -379.079 where: short stacking energy: -158.321 Base-Backbone interact. energy: 0.211 local terms energy: -155.526962 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -526.899929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.899929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.530955 (E_RNA) where: Base-Base interactions energy: -377.367 where: short stacking energy: -156.647 Base-Backbone interact. energy: 0.039 local terms energy: -150.203200 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -28.273 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: 132 Temperature: 1.150000 Total energy: -509.460540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.460540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720182 (E_RNA) where: Base-Base interactions energy: -356.500 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.087 local terms energy: -153.132569 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -27.991 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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -464.576530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.576530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.006827 (E_RNA) where: Base-Base interactions energy: -315.487 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.491 local terms energy: -149.028950 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -423.546273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.546273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.179320 (E_RNA) where: Base-Base interactions energy: -298.683 where: short stacking energy: -113.744 Base-Backbone interact. energy: -0.736 local terms energy: -124.760166 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -413.546061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.546061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.200644 (E_RNA) where: Base-Base interactions energy: -286.374 where: short stacking energy: -105.278 Base-Backbone interact. energy: -1.665 local terms energy: -126.161520 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -26.825 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: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -415.022133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.022133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.084474 (E_RNA) where: Base-Base interactions energy: -293.525 where: short stacking energy: -113.987 Base-Backbone interact. energy: -0.053 local terms energy: -122.507125 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -16.159 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: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -591.195608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.195608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.401439 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -177.481 Base-Backbone interact. energy: -1.734 local terms energy: -172.305615 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -39.665 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: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -600.645237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.645237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.851586 (E_RNA) where: Base-Base interactions energy: -421.078 where: short stacking energy: -169.082 Base-Backbone interact. energy: 0.172 local terms energy: -179.945898 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -549.537869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.537869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.918440 (E_RNA) where: Base-Base interactions energy: -385.178 where: short stacking energy: -159.486 Base-Backbone interact. energy: -0.672 local terms energy: -164.068583 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -541.599221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.599221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.990687 (E_RNA) where: Base-Base interactions energy: -370.501 where: short stacking energy: -158.108 Base-Backbone interact. energy: -1.841 local terms energy: -169.647996 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -518.211612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.211612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.491762 (E_RNA) where: Base-Base interactions energy: -364.058 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.013 local terms energy: -154.420381 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -39.859 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: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -505.790951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.790951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.070490 (E_RNA) where: Base-Base interactions energy: -358.130 where: short stacking energy: -134.346 Base-Backbone interact. energy: -1.112 local terms energy: -146.828739 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -27.200 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: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -461.958437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.958437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.112233 (E_RNA) where: Base-Base interactions energy: -314.555 where: short stacking energy: -120.671 Base-Backbone interact. energy: 1.832 local terms energy: -149.389318 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -28.941 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: 133 Temperature: 1.250000 Total energy: -443.122926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.122926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.299581 (E_RNA) where: Base-Base interactions energy: -296.974 where: short stacking energy: -121.191 Base-Backbone interact. energy: -1.131 local terms energy: -145.195141 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -406.434407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.434407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.781491 (E_RNA) where: Base-Base interactions energy: -283.641 where: short stacking energy: -121.141 Base-Backbone interact. energy: 1.153 local terms energy: -124.294090 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -414.422771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.422771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.226343 (E_RNA) where: Base-Base interactions energy: -286.535 where: short stacking energy: -108.259 Base-Backbone interact. energy: -1.973 local terms energy: -126.719179 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -619.940557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.940557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.290615 (E_RNA) where: Base-Base interactions energy: -432.851 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.867 local terms energy: -186.571891 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -587.940543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.940543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.117160 (E_RNA) where: Base-Base interactions energy: -410.866 where: short stacking energy: -177.645 Base-Backbone interact. energy: 1.458 local terms energy: -178.709701 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -564.063593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.063593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.197219 (E_RNA) where: Base-Base interactions energy: -394.760 where: short stacking energy: -161.024 Base-Backbone interact. energy: 1.396 local terms energy: -170.833365 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -547.793181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.793181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.062381 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -159.076 Base-Backbone interact. energy: -1.969 local terms energy: -171.665347 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -42.962 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -547.596670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.596670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729093 (E_RNA) where: Base-Base interactions energy: -374.748 where: short stacking energy: -147.555 Base-Backbone interact. energy: -1.866 local terms energy: -171.114762 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -513.698852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.698852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.915988 (E_RNA) where: Base-Base interactions energy: -375.422 where: short stacking energy: -148.724 Base-Backbone interact. energy: -1.097 local terms energy: -137.396914 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -463.524567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.524567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.007279 (E_RNA) where: Base-Base interactions energy: -304.891 where: short stacking energy: -139.412 Base-Backbone interact. energy: -0.098 local terms energy: -159.018100 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -443.975951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.975951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.204672 (E_RNA) where: Base-Base interactions energy: -302.461 where: short stacking energy: -121.908 Base-Backbone interact. energy: -0.669 local terms energy: -141.074565 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -429.293196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.293196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.543094 (E_RNA) where: Base-Base interactions energy: -297.261 where: short stacking energy: -120.827 Base-Backbone interact. energy: -1.365 local terms energy: -130.917937 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -20.950 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -380.872299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.872299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.233492 (E_RNA) where: Base-Base interactions energy: -268.620 where: short stacking energy: -120.893 Base-Backbone interact. energy: 0.686 local terms energy: -113.299851 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -19.993 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: 135 Temperature: 0.900000 Total energy: -607.779700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.779700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.959237 (E_RNA) where: Base-Base interactions energy: -433.391 where: short stacking energy: -176.154 Base-Backbone interact. energy: -0.497 local terms energy: -174.071289 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -582.474713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.474713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.806125 (E_RNA) where: Base-Base interactions energy: -399.783 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.960 local terms energy: -182.062980 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -39.468 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: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -563.862466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.862466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.936919 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -172.638 Base-Backbone interact. energy: -0.163 local terms energy: -158.163566 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -47.975 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: 135 Temperature: 1.050000 Total energy: -550.138609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.138609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.222034 (E_RNA) where: Base-Base interactions energy: -379.958 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.248 local terms energy: -170.016187 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -35.762 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: 135 Temperature: 1.100000 Total energy: -531.930547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.930547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.483572 (E_RNA) where: Base-Base interactions energy: -373.051 where: short stacking energy: -150.039 Base-Backbone interact. energy: 2.311 local terms energy: -161.743778 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -481.589365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.589365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.855696 (E_RNA) where: Base-Base interactions energy: -328.788 where: short stacking energy: -148.227 Base-Backbone interact. energy: -1.321 local terms energy: -151.746914 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -434.109453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.109453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.536179 (E_RNA) where: Base-Base interactions energy: -295.350 where: short stacking energy: -129.463 Base-Backbone interact. energy: -1.421 local terms energy: -137.764560 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -25.589 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: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -399.036842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.036842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.414454 (E_RNA) where: Base-Base interactions energy: -265.211 where: short stacking energy: -118.104 Base-Backbone interact. energy: -0.730 local terms energy: -133.473223 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -19.290 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: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -442.398924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.398924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.590157 (E_RNA) where: Base-Base interactions energy: -305.810 where: short stacking energy: -121.001 Base-Backbone interact. energy: 0.709 local terms energy: -137.489193 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -399.961243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.961243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.076844 (E_RNA) where: Base-Base interactions energy: -274.446 where: short stacking energy: -114.228 Base-Backbone interact. energy: -0.711 local terms energy: -124.920344 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -18.537 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: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -589.481255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.543976 (E_RNA) where: Base-Base interactions energy: -402.131 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.732 local terms energy: -186.681067 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -598.564751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.564751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.614757 (E_RNA) where: Base-Base interactions energy: -409.524 where: short stacking energy: -156.561 Base-Backbone interact. energy: -1.161 local terms energy: -187.929291 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -562.244150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.244150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.793505 (E_RNA) where: Base-Base interactions energy: -386.652 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.900 local terms energy: -175.241498 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -39.943 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: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -555.999579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.999579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.257686 (E_RNA) where: Base-Base interactions energy: -377.455 where: short stacking energy: -148.558 Base-Backbone interact. energy: -0.712 local terms energy: -178.090572 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -546.629543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.629543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.949757 (E_RNA) where: Base-Base interactions energy: -374.952 where: short stacking energy: -152.012 Base-Backbone interact. energy: -1.261 local terms energy: -170.737132 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -507.699531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.699531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.995453 (E_RNA) where: Base-Base interactions energy: -345.444 where: short stacking energy: -144.787 Base-Backbone interact. energy: 0.035 local terms energy: -162.586781 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -30.250 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -431.995438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.995438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.101644 (E_RNA) where: Base-Base interactions energy: -280.789 where: short stacking energy: -120.756 Base-Backbone interact. energy: -1.757 local terms energy: -149.555322 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -419.001593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.001593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.114584 (E_RNA) where: Base-Base interactions energy: -280.232 where: short stacking energy: -101.854 Base-Backbone interact. energy: -0.721 local terms energy: -138.161138 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -21.898 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: 136 Temperature: 1.300000 Total energy: -437.954027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.954027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.029926 (E_RNA) where: Base-Base interactions energy: -299.419 where: short stacking energy: -124.675 Base-Backbone interact. energy: -1.696 local terms energy: -137.914590 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -419.032916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.032916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.186577 (E_RNA) where: Base-Base interactions energy: -289.257 where: short stacking energy: -110.206 Base-Backbone interact. energy: -0.290 local terms energy: -129.639849 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -16.145 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -594.910969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.910969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.087879 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -175.054 Base-Backbone interact. energy: -1.720 local terms energy: -181.055364 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -588.725930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.725930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.795923 (E_RNA) where: Base-Base interactions energy: -405.779 where: short stacking energy: -166.976 Base-Backbone interact. energy: -1.780 local terms energy: -181.236943 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -583.673054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.673054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.000618 (E_RNA) where: Base-Base interactions energy: -402.169 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.430 local terms energy: -181.401704 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -558.253252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.253252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.587258 (E_RNA) where: Base-Base interactions energy: -385.275 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.866 local terms energy: -172.445672 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -550.905000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.905000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.959864 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.589 local terms energy: -166.992761 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -500.223632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.223632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.354443 (E_RNA) where: Base-Base interactions energy: -349.577 where: short stacking energy: -130.382 Base-Backbone interact. energy: -0.480 local terms energy: -150.297466 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -26.573 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: 137 Temperature: 1.200000 Total energy: -434.004478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.004478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.281149 (E_RNA) where: Base-Base interactions energy: -285.917 where: short stacking energy: -121.663 Base-Backbone interact. energy: 0.059 local terms energy: -148.423641 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -455.603505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.603505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.091814 (E_RNA) where: Base-Base interactions energy: -312.163 where: short stacking energy: -140.188 Base-Backbone interact. energy: -0.636 local terms energy: -143.293171 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -36.395 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -440.670588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.670588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.905188 (E_RNA) where: Base-Base interactions energy: -297.705 where: short stacking energy: -119.081 Base-Backbone interact. energy: -0.825 local terms energy: -142.374630 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -421.477723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.477723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.673119 (E_RNA) where: Base-Base interactions energy: -288.862 where: short stacking energy: -109.671 Base-Backbone interact. energy: 1.703 local terms energy: -134.513347 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -24.247 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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -597.025634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.025634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.142047 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -176.521 Base-Backbone interact. energy: 0.094 local terms energy: -176.572633 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -582.752631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.752631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.129196 (E_RNA) where: Base-Base interactions energy: -406.050 where: short stacking energy: -163.909 Base-Backbone interact. energy: 1.003 local terms energy: -178.081860 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -585.340441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.340441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.709507 (E_RNA) where: Base-Base interactions energy: -409.289 where: short stacking energy: -163.054 Base-Backbone interact. energy: 0.253 local terms energy: -176.673513 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -553.758259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.905956 (E_RNA) where: Base-Base interactions energy: -390.433 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.473 local terms energy: -163.000855 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -535.461813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.461813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.641022 (E_RNA) where: Base-Base interactions energy: -375.064 where: short stacking energy: -144.681 Base-Backbone interact. energy: -0.809 local terms energy: -159.767640 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -516.197559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.197559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.461666 (E_RNA) where: Base-Base interactions energy: -371.472 where: short stacking energy: -142.268 Base-Backbone interact. energy: 0.115 local terms energy: -145.104177 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -447.114390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.114390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.226711 (E_RNA) where: Base-Base interactions energy: -304.302 where: short stacking energy: -128.568 Base-Backbone interact. energy: 2.104 local terms energy: -145.028553 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -26.783 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: 138 Temperature: 1.250000 Total energy: -446.319017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.319017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.618160 (E_RNA) where: Base-Base interactions energy: -305.436 where: short stacking energy: -137.004 Base-Backbone interact. energy: -0.757 local terms energy: -140.424814 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -27.226 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: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -429.765118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.765118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.195681 (E_RNA) where: Base-Base interactions energy: -295.088 where: short stacking energy: -111.935 Base-Backbone interact. energy: -0.233 local terms energy: -134.874348 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -19.101 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: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -389.435346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.435346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.586308 (E_RNA) where: Base-Base interactions energy: -265.172 where: short stacking energy: -100.458 Base-Backbone interact. energy: -1.201 local terms energy: -123.213320 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -587.106679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.106679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.106679 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -161.579 Base-Backbone interact. energy: -1.357 local terms energy: -170.503718 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -574.765334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.765334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.320815 (E_RNA) where: Base-Base interactions energy: -396.435 where: short stacking energy: -163.008 Base-Backbone interact. energy: 0.973 local terms energy: -179.859213 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -40.048 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: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -556.377174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.377174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.407469 (E_RNA) where: Base-Base interactions energy: -376.766 where: short stacking energy: -149.606 Base-Backbone interact. energy: -2.536 local terms energy: -177.105929 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -533.902326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.902326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.961304 (E_RNA) where: Base-Base interactions energy: -375.143 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.684 local terms energy: -158.134738 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -40.381 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: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -559.747012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.747012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.934433 (E_RNA) where: Base-Base interactions energy: -402.679 where: short stacking energy: -154.509 Base-Backbone interact. energy: -2.119 local terms energy: -155.136102 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -37.884 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: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -513.019165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.019165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.594901 (E_RNA) where: Base-Base interactions energy: -356.931 where: short stacking energy: -139.206 Base-Backbone interact. energy: -0.412 local terms energy: -156.251433 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -29.985 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: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -452.171351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.171351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.625521 (E_RNA) where: Base-Base interactions energy: -329.636 where: short stacking energy: -132.643 Base-Backbone interact. energy: 3.376 local terms energy: -126.365410 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -22.029 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: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -428.118383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.118383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.225814 (E_RNA) where: Base-Base interactions energy: -298.052 where: short stacking energy: -120.126 Base-Backbone interact. energy: -0.603 local terms energy: -129.571299 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -427.940172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.940172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.251000 (E_RNA) where: Base-Base interactions energy: -292.394 where: short stacking energy: -123.166 Base-Backbone interact. energy: 0.350 local terms energy: -136.207298 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -401.363532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.363532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.742094 (E_RNA) where: Base-Base interactions energy: -271.185 where: short stacking energy: -112.673 Base-Backbone interact. energy: -0.573 local terms energy: -129.984476 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -15.963 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: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -585.970598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.970598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.014198 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -173.474 Base-Backbone interact. energy: -1.650 local terms energy: -179.816296 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -39.767 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: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -580.331804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.331804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552246 (E_RNA) where: Base-Base interactions energy: -408.270 where: short stacking energy: -179.295 Base-Backbone interact. energy: -1.128 local terms energy: -171.154579 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -539.943820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.943820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.152104 (E_RNA) where: Base-Base interactions energy: -370.606 where: short stacking energy: -150.967 Base-Backbone interact. energy: -2.000 local terms energy: -167.546788 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -542.353276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.353276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.505917 (E_RNA) where: Base-Base interactions energy: -375.603 where: short stacking energy: -151.971 Base-Backbone interact. energy: 1.167 local terms energy: -168.070021 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -37.538 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: 140 Temperature: 1.100000 Total energy: -545.155064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.155064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.293405 (E_RNA) where: Base-Base interactions energy: -375.020 where: short stacking energy: -153.047 Base-Backbone interact. energy: -0.642 local terms energy: -169.631660 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -522.751837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.751837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.108486 (E_RNA) where: Base-Base interactions energy: -371.758 where: short stacking energy: -145.907 Base-Backbone interact. energy: -2.859 local terms energy: -148.491623 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -482.738088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.738088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.778432 (E_RNA) where: Base-Base interactions energy: -332.620 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.976 local terms energy: -149.182982 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -27.144 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: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -442.822929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.822929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.513714 (E_RNA) where: Base-Base interactions energy: -288.728 where: short stacking energy: -123.814 Base-Backbone interact. energy: -0.794 local terms energy: -153.990823 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -422.718607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.718607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.694618 (E_RNA) where: Base-Base interactions energy: -283.866 where: short stacking energy: -119.489 Base-Backbone interact. energy: -2.080 local terms energy: -137.748114 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -387.851858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.851858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.137711 (E_RNA) where: Base-Base interactions energy: -249.161 where: short stacking energy: -113.991 Base-Backbone interact. energy: 1.615 local terms energy: -140.591095 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -598.245809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.245809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.373320 (E_RNA) where: Base-Base interactions energy: -408.845 where: short stacking energy: -173.312 Base-Backbone interact. energy: 0.201 local terms energy: -189.728803 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -41.990 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: 141 Temperature: 0.950000 Total energy: -580.030955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.030955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.156687 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -179.503 Base-Backbone interact. energy: -0.619 local terms energy: -159.602864 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -563.493778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.493778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562981 (E_RNA) where: Base-Base interactions energy: -389.821 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.204 local terms energy: -173.537828 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -534.769344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.769344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267339 (E_RNA) where: Base-Base interactions energy: -359.022 where: short stacking energy: -161.977 Base-Backbone interact. energy: -1.236 local terms energy: -175.009149 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -536.620554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.620554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.087177 (E_RNA) where: Base-Base interactions energy: -368.456 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.652 local terms energy: -167.978984 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -529.701786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.701786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.890907 (E_RNA) where: Base-Base interactions energy: -371.959 where: short stacking energy: -148.877 Base-Backbone interact. energy: -1.162 local terms energy: -156.770078 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -38.632 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: 141 Temperature: 1.200000 Total energy: -450.285674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.285674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.629580 (E_RNA) where: Base-Base interactions energy: -311.389 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.345 local terms energy: -138.895845 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -23.667 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: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -438.357402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.357402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.924466 (E_RNA) where: Base-Base interactions energy: -295.501 where: short stacking energy: -114.357 Base-Backbone interact. energy: -1.641 local terms energy: -141.783331 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -415.286209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.286209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.877116 (E_RNA) where: Base-Base interactions energy: -263.080 where: short stacking energy: -121.607 Base-Backbone interact. energy: -0.705 local terms energy: -152.091591 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -33.059 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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -379.881894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.881894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.234728 (E_RNA) where: Base-Base interactions energy: -262.962 where: short stacking energy: -112.680 Base-Backbone interact. energy: -0.188 local terms energy: -117.084282 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -590.449694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.449694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.551081 (E_RNA) where: Base-Base interactions energy: -408.782 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.340 local terms energy: -181.429820 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -585.079673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.079673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170321 (E_RNA) where: Base-Base interactions energy: -413.866 where: short stacking energy: -170.142 Base-Backbone interact. energy: 0.659 local terms energy: -171.962522 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -532.001767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.001767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.287738 (E_RNA) where: Base-Base interactions energy: -375.697 where: short stacking energy: -144.128 Base-Backbone interact. energy: -0.350 local terms energy: -156.241629 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -543.430842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.430842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.636085 (E_RNA) where: Base-Base interactions energy: -379.750 where: short stacking energy: -146.108 Base-Backbone interact. energy: -0.831 local terms energy: -163.054654 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -519.452569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.452569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.765066 (E_RNA) where: Base-Base interactions energy: -369.768 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.458 local terms energy: -149.538879 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -551.356707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.356707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.513513 (E_RNA) where: Base-Base interactions energy: -391.069 where: short stacking energy: -156.750 Base-Backbone interact. energy: -2.319 local terms energy: -158.125043 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -41.810 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: 142 Temperature: 1.200000 Total energy: -477.184252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.184252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.682318 (E_RNA) where: Base-Base interactions energy: -325.696 where: short stacking energy: -130.930 Base-Backbone interact. energy: -1.086 local terms energy: -150.900964 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -444.830658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.830658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.202228 (E_RNA) where: Base-Base interactions energy: -295.823 where: short stacking energy: -120.121 Base-Backbone interact. energy: -1.461 local terms energy: -147.918184 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -416.660569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.660569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.800878 (E_RNA) where: Base-Base interactions energy: -277.144 where: short stacking energy: -120.457 Base-Backbone interact. energy: -0.512 local terms energy: -143.145058 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -381.094221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.094221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.447263 (E_RNA) where: Base-Base interactions energy: -250.524 where: short stacking energy: -111.357 Base-Backbone interact. energy: -0.360 local terms energy: -130.562807 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -599.410338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.410338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.683543 (E_RNA) where: Base-Base interactions energy: -412.440 where: short stacking energy: -156.162 Base-Backbone interact. energy: -1.876 local terms energy: -185.368285 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -43.748 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: 143 Temperature: 0.950000 Total energy: -587.563631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.563631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.664987 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.794 local terms energy: -166.382121 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -529.838587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.838587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.928787 (E_RNA) where: Base-Base interactions energy: -370.325 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.315 local terms energy: -159.288199 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -34.081 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: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -539.835108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.835108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.076535 (E_RNA) where: Base-Base interactions energy: -373.923 where: short stacking energy: -158.473 Base-Backbone interact. energy: 0.018 local terms energy: -166.172223 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -518.063310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.063310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.122395 (E_RNA) where: Base-Base interactions energy: -360.675 where: short stacking energy: -144.919 Base-Backbone interact. energy: -0.317 local terms energy: -157.130853 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -479.382699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.382699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.758085 (E_RNA) where: Base-Base interactions energy: -327.108 where: short stacking energy: -141.548 Base-Backbone interact. energy: -0.664 local terms energy: -151.985876 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -496.694455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.694455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.848035 (E_RNA) where: Base-Base interactions energy: -341.923 where: short stacking energy: -136.094 Base-Backbone interact. energy: -1.185 local terms energy: -153.740321 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -33.018 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: 143 Temperature: 1.250000 Total energy: -440.174616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.174616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.359527 (E_RNA) where: Base-Base interactions energy: -305.601 where: short stacking energy: -132.121 Base-Backbone interact. energy: -1.666 local terms energy: -133.092526 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -401.538542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.538542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.544081 (E_RNA) where: Base-Base interactions energy: -263.745 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.733 local terms energy: -139.066001 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 2.006 (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: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -361.875854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.875854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.233755 (E_RNA) where: Base-Base interactions energy: -262.813 where: short stacking energy: -107.907 Base-Backbone interact. energy: -0.372 local terms energy: -99.048767 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -15.756 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: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -576.746005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.746005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.879483 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -153.638 Base-Backbone interact. energy: 1.993 local terms energy: -178.684283 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -36.543 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: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -588.194366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.194366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.783854 (E_RNA) where: Base-Base interactions energy: -417.077 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.739 local terms energy: -170.968417 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -39.031 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: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -536.082085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.082085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.346844 (E_RNA) where: Base-Base interactions energy: -380.799 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.609 local terms energy: -154.938389 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -30.352 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: 144 Temperature: 1.050000 Total energy: -527.634498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.634498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.909814 (E_RNA) where: Base-Base interactions energy: -357.551 where: short stacking energy: -152.291 Base-Backbone interact. energy: -0.914 local terms energy: -169.444478 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -480.314311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.314311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.547867 (E_RNA) where: Base-Base interactions energy: -310.576 where: short stacking energy: -135.765 Base-Backbone interact. energy: -0.330 local terms energy: -169.641642 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -37.684 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: 144 Temperature: 1.150000 Total energy: -525.702664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.702664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.958364 (E_RNA) where: Base-Base interactions energy: -365.435 where: short stacking energy: -153.083 Base-Backbone interact. energy: 2.318 local terms energy: -162.840727 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -493.428591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.428591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.704847 (E_RNA) where: Base-Base interactions energy: -341.807 where: short stacking energy: -137.217 Base-Backbone interact. energy: 0.924 local terms energy: -152.821206 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -481.648248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.648248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.921743 (E_RNA) where: Base-Base interactions energy: -338.299 where: short stacking energy: -138.886 Base-Backbone interact. energy: -1.045 local terms energy: -142.578012 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -407.225727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.225727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.879514 (E_RNA) where: Base-Base interactions energy: -279.629 where: short stacking energy: -113.511 Base-Backbone interact. energy: 2.423 local terms energy: -130.673673 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -385.147751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.147751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.055319 (E_RNA) where: Base-Base interactions energy: -259.592 where: short stacking energy: -101.227 Base-Backbone interact. energy: -1.053 local terms energy: -126.410580 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -595.022063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.022063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.151591 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -176.207 Base-Backbone interact. energy: 1.156 local terms energy: -188.523820 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -596.059524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.059524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.151129 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -167.626 Base-Backbone interact. energy: 0.917 local terms energy: -173.381773 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -43.189 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: 145 Temperature: 1.000000 Total energy: -559.766762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.379893 (E_RNA) where: Base-Base interactions energy: -384.464 where: short stacking energy: -165.353 Base-Backbone interact. energy: -1.229 local terms energy: -174.686186 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -509.379101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.074067 (E_RNA) where: Base-Base interactions energy: -348.034 where: short stacking energy: -144.527 Base-Backbone interact. energy: 0.707 local terms energy: -162.746851 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -35.788 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: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -525.405805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.405805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.712740 (E_RNA) where: Base-Base interactions energy: -364.188 where: short stacking energy: -142.843 Base-Backbone interact. energy: -0.331 local terms energy: -161.193915 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -526.582081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.582081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.951477 (E_RNA) where: Base-Base interactions energy: -358.091 where: short stacking energy: -140.323 Base-Backbone interact. energy: 0.068 local terms energy: -168.927910 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -34.032 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: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -487.921552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.921552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.686820 (E_RNA) where: Base-Base interactions energy: -340.062 where: short stacking energy: -136.828 Base-Backbone interact. energy: -0.579 local terms energy: -148.045595 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -464.265010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.265010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.723688 (E_RNA) where: Base-Base interactions energy: -322.175 where: short stacking energy: -125.556 Base-Backbone interact. energy: 4.402 local terms energy: -146.950764 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -412.259331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.259331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.923797 (E_RNA) where: Base-Base interactions energy: -280.520 where: short stacking energy: -113.060 Base-Backbone interact. energy: 4.454 local terms energy: -136.857016 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -19.540 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -379.684399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.684399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.562678 (E_RNA) where: Base-Base interactions energy: -260.517 where: short stacking energy: -104.311 Base-Backbone interact. energy: 1.634 local terms energy: -125.680249 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -604.281366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.281366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561388 (E_RNA) where: Base-Base interactions energy: -427.062 where: short stacking energy: -177.882 Base-Backbone interact. energy: -2.587 local terms energy: -174.912190 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -45.220 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: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -587.262142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.262142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.785070 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -161.815 Base-Backbone interact. energy: 1.118 local terms energy: -177.653329 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -533.167535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.167535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.245036 (E_RNA) where: Base-Base interactions energy: -360.736 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.063 local terms energy: -172.445805 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -549.926621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.926621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.354788 (E_RNA) where: Base-Base interactions energy: -370.220 where: short stacking energy: -160.495 Base-Backbone interact. energy: -1.308 local terms energy: -178.826852 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -43.576 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: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -529.910900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.910900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.175065 (E_RNA) where: Base-Base interactions energy: -370.578 where: short stacking energy: -162.322 Base-Backbone interact. energy: 0.052 local terms energy: -159.648957 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -517.708860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.708860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.934047 (E_RNA) where: Base-Base interactions energy: -358.944 where: short stacking energy: -152.382 Base-Backbone interact. energy: -0.555 local terms energy: -158.435681 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -474.405701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.405701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.480528 (E_RNA) where: Base-Base interactions energy: -334.004 where: short stacking energy: -119.605 Base-Backbone interact. energy: 0.783 local terms energy: -141.259456 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -472.553919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.553919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.927817 (E_RNA) where: Base-Base interactions energy: -321.097 where: short stacking energy: -127.403 Base-Backbone interact. energy: -0.863 local terms energy: -150.968313 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -422.365973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.365973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.312185 (E_RNA) where: Base-Base interactions energy: -274.837 where: short stacking energy: -118.127 Base-Backbone interact. energy: 0.456 local terms energy: -148.931109 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -379.751123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.751123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.227360 (E_RNA) where: Base-Base interactions energy: -250.186 where: short stacking energy: -98.742 Base-Backbone interact. energy: -0.863 local terms energy: -129.177509 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -596.372862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.372862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.382049 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -170.001 Base-Backbone interact. energy: 1.018 local terms energy: -187.983023 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -592.980158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.980158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.134220 (E_RNA) where: Base-Base interactions energy: -408.909 where: short stacking energy: -177.478 Base-Backbone interact. energy: -0.248 local terms energy: -183.976937 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -47.818 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -531.484428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.484428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.720362 (E_RNA) where: Base-Base interactions energy: -355.414 where: short stacking energy: -143.121 Base-Backbone interact. energy: -1.361 local terms energy: -174.945357 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -567.144059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.144059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.631037 (E_RNA) where: Base-Base interactions energy: -403.223 where: short stacking energy: -168.634 Base-Backbone interact. energy: -1.993 local terms energy: -162.415229 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -539.620015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.620015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.767884 (E_RNA) where: Base-Base interactions energy: -375.519 where: short stacking energy: -146.291 Base-Backbone interact. energy: -1.408 local terms energy: -162.841669 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -35.876 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: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -499.315503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.315503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.622597 (E_RNA) where: Base-Base interactions energy: -340.823 where: short stacking energy: -141.368 Base-Backbone interact. energy: 0.947 local terms energy: -159.746661 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -484.972016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.972016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.051279 (E_RNA) where: Base-Base interactions energy: -358.207 where: short stacking energy: -150.554 Base-Backbone interact. energy: 4.718 local terms energy: -131.562274 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -444.394864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.394864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.505219 (E_RNA) where: Base-Base interactions energy: -308.960 where: short stacking energy: -129.190 Base-Backbone interact. energy: -0.881 local terms energy: -134.664244 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -429.036916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.036916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.829157 (E_RNA) where: Base-Base interactions energy: -289.307 where: short stacking energy: -113.830 Base-Backbone interact. energy: -1.807 local terms energy: -138.715424 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -365.459947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.459947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.664960 (E_RNA) where: Base-Base interactions energy: -240.606 where: short stacking energy: -96.912 Base-Backbone interact. energy: -0.728 local terms energy: -129.330674 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 5.205 (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: 148 Temperature: 0.900000 Total energy: -605.868315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.868315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172849 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -177.725 Base-Backbone interact. energy: -1.961 local terms energy: -192.320586 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -597.416398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.133278 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -189.422 Base-Backbone interact. energy: -0.733 local terms energy: -178.311319 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -556.343375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.343375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.380013 (E_RNA) where: Base-Base interactions energy: -389.325 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.712 local terms energy: -166.343040 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -517.785388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.785388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.019926 (E_RNA) where: Base-Base interactions energy: -357.277 where: short stacking energy: -147.275 Base-Backbone interact. energy: -0.706 local terms energy: -160.036889 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -541.253555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.253555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.304792 (E_RNA) where: Base-Base interactions energy: -372.063 where: short stacking energy: -148.943 Base-Backbone interact. energy: -0.740 local terms energy: -168.501614 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -483.157474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.157474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.175188 (E_RNA) where: Base-Base interactions energy: -324.703 where: short stacking energy: -136.221 Base-Backbone interact. energy: -1.451 local terms energy: -158.021388 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -486.462929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.462929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.687298 (E_RNA) where: Base-Base interactions energy: -329.028 where: short stacking energy: -138.066 Base-Backbone interact. energy: -1.014 local terms energy: -156.644758 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -472.568601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.568601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.991553 (E_RNA) where: Base-Base interactions energy: -317.152 where: short stacking energy: -126.147 Base-Backbone interact. energy: -1.040 local terms energy: -154.799767 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -32.006 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: 148 Temperature: 1.300000 Total energy: -417.252193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.252193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.154577 (E_RNA) where: Base-Base interactions energy: -290.391 where: short stacking energy: -127.770 Base-Backbone interact. energy: -1.086 local terms energy: -126.678082 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -379.673110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.673110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.061882 (E_RNA) where: Base-Base interactions energy: -256.807 where: short stacking energy: -93.668 Base-Backbone interact. energy: -1.889 local terms energy: -121.366059 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -606.981223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.981223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.161506 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.460 local terms energy: -192.011899 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -581.117157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.117157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.178442 (E_RNA) where: Base-Base interactions energy: -409.665 where: short stacking energy: -164.722 Base-Backbone interact. energy: -1.280 local terms energy: -170.233792 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -555.407293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.407293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.618335 (E_RNA) where: Base-Base interactions energy: -377.976 where: short stacking energy: -153.985 Base-Backbone interact. energy: -3.513 local terms energy: -174.129332 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -571.295689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.303876 (E_RNA) where: Base-Base interactions energy: -384.227 where: short stacking energy: -152.363 Base-Backbone interact. energy: -1.291 local terms energy: -185.785341 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -46.471 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -504.701540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.701540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.819078 (E_RNA) where: Base-Base interactions energy: -345.868 where: short stacking energy: -154.355 Base-Backbone interact. energy: 0.470 local terms energy: -159.420812 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -33.682 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: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -487.244463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.244463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.873091 (E_RNA) where: Base-Base interactions energy: -336.447 where: short stacking energy: -136.023 Base-Backbone interact. energy: 2.123 local terms energy: -153.548895 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -474.758464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.758464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.109200 (E_RNA) where: Base-Base interactions energy: -320.506 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.320 local terms energy: -154.283456 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -446.596013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.596013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.651862 (E_RNA) where: Base-Base interactions energy: -299.283 where: short stacking energy: -124.258 Base-Backbone interact. energy: 0.566 local terms energy: -147.934702 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -420.059886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.059886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.595977 (E_RNA) where: Base-Base interactions energy: -297.837 where: short stacking energy: -111.680 Base-Backbone interact. energy: 4.105 local terms energy: -126.864544 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -21.807 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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -385.409045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.409045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.718472 (E_RNA) where: Base-Base interactions energy: -256.787 where: short stacking energy: -99.620 Base-Backbone interact. energy: 2.298 local terms energy: -131.229285 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -14.342 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: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -603.916618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.916618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127515 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -177.996 Base-Backbone interact. energy: -0.471 local terms energy: -185.416780 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -588.605264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.605264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.668930 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -177.496 Base-Backbone interact. energy: -1.122 local terms energy: -181.790541 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -572.663148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.663148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.732593 (E_RNA) where: Base-Base interactions energy: -404.014 where: short stacking energy: -170.413 Base-Backbone interact. energy: -1.247 local terms energy: -167.470604 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -539.330919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.330919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.510610 (E_RNA) where: Base-Base interactions energy: -375.733 where: short stacking energy: -140.380 Base-Backbone interact. energy: -0.702 local terms energy: -163.076267 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -491.713097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.713097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.240363 (E_RNA) where: Base-Base interactions energy: -342.455 where: short stacking energy: -137.888 Base-Backbone interact. energy: -0.331 local terms energy: -149.453777 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -484.233329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.233329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.502444 (E_RNA) where: Base-Base interactions energy: -337.103 where: short stacking energy: -123.178 Base-Backbone interact. energy: -0.359 local terms energy: -147.039971 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -476.170319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.170319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.649541 (E_RNA) where: Base-Base interactions energy: -324.536 where: short stacking energy: -122.292 Base-Backbone interact. energy: -1.243 local terms energy: -150.870560 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -432.530195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.530195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.800417 (E_RNA) where: Base-Base interactions energy: -295.451 where: short stacking energy: -123.325 Base-Backbone interact. energy: -1.724 local terms energy: -135.625191 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -30.328 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: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -431.522203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.522203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.671778 (E_RNA) where: Base-Base interactions energy: -298.624 where: short stacking energy: -127.009 Base-Backbone interact. energy: 0.167 local terms energy: -133.214849 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -23.727 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: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -372.569285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.569285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.805825 (E_RNA) where: Base-Base interactions energy: -258.119 where: short stacking energy: -106.637 Base-Backbone interact. energy: 0.430 local terms energy: -115.117407 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -11.860 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: 151 Temperature: 0.900000 Total energy: -591.415559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.415559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.582563 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -166.333 Base-Backbone interact. energy: 0.845 local terms energy: -169.011829 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -578.495057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.495057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622318 (E_RNA) where: Base-Base interactions energy: -395.031 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.884 local terms energy: -182.707968 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -571.517367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.517367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.792760 (E_RNA) where: Base-Base interactions energy: -402.991 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.369 local terms energy: -168.432907 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -527.058589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.058589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.058589 (E_RNA) where: Base-Base interactions energy: -358.140 where: short stacking energy: -159.878 Base-Backbone interact. energy: -1.423 local terms energy: -167.496074 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -38.393 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: 151 Temperature: 1.100000 Total energy: -500.915361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.915361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.920750 (E_RNA) where: Base-Base interactions energy: -341.720 where: short stacking energy: -151.603 Base-Backbone interact. energy: -0.711 local terms energy: -158.489703 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -39.227 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: 151 Temperature: 1.150000 Total energy: -495.003020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.003020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.471292 (E_RNA) where: Base-Base interactions energy: -341.224 where: short stacking energy: -135.492 Base-Backbone interact. energy: -0.092 local terms energy: -154.155704 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -488.912369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.912369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.130851 (E_RNA) where: Base-Base interactions energy: -339.229 where: short stacking energy: -133.128 Base-Backbone interact. energy: -0.550 local terms energy: -149.351965 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -32.354 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: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -446.875336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.875336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.716067 (E_RNA) where: Base-Base interactions energy: -311.246 where: short stacking energy: -133.215 Base-Backbone interact. energy: -0.392 local terms energy: -139.077646 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. 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: -429.170313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.170313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.240411 (E_RNA) where: Base-Base interactions energy: -286.799 where: short stacking energy: -119.338 Base-Backbone interact. energy: -0.489 local terms energy: -142.953093 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -30.730 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: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -393.158759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.158759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.563988 (E_RNA) where: Base-Base interactions energy: -263.263 where: short stacking energy: -113.929 Base-Backbone interact. energy: -0.716 local terms energy: -129.584663 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -20.942 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: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -590.725223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.725223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.765846 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.528 local terms energy: -183.623702 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -570.250511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.250511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.502415 (E_RNA) where: Base-Base interactions energy: -395.599 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.933 local terms energy: -173.971026 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -565.940881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.940881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.167609 (E_RNA) where: Base-Base interactions energy: -387.863 where: short stacking energy: -165.576 Base-Backbone interact. energy: 0.763 local terms energy: -179.067647 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -46.723 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: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -525.759391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.759391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.840353 (E_RNA) where: Base-Base interactions energy: -354.981 where: short stacking energy: -135.757 Base-Backbone interact. energy: -1.930 local terms energy: -168.929277 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -507.872722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.872722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.992806 (E_RNA) where: Base-Base interactions energy: -355.741 where: short stacking energy: -143.286 Base-Backbone interact. energy: -0.271 local terms energy: -151.981660 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -499.528544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.528544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.612596 (E_RNA) where: Base-Base interactions energy: -348.592 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.908 local terms energy: -150.112632 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -30.694 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: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -498.728481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.728481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.365131 (E_RNA) where: Base-Base interactions energy: -339.860 where: short stacking energy: -127.327 Base-Backbone interact. energy: -1.152 local terms energy: -158.353234 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -408.415011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.415011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.713021 (E_RNA) where: Base-Base interactions energy: -282.996 where: short stacking energy: -118.141 Base-Backbone interact. energy: -1.493 local terms energy: -124.224383 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -412.333273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.333273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.554833 (E_RNA) where: Base-Base interactions energy: -283.172 where: short stacking energy: -111.388 Base-Backbone interact. energy: -0.872 local terms energy: -128.510334 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -18.672 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: 152 Temperature: 1.350000 Total energy: -399.084677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.084677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.155020 (E_RNA) where: Base-Base interactions energy: -284.992 where: short stacking energy: -120.232 Base-Backbone interact. energy: 0.855 local terms energy: -115.017567 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -21.983 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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -600.087330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.295169 (E_RNA) where: Base-Base interactions energy: -415.526 where: short stacking energy: -172.008 Base-Backbone interact. energy: 1.219 local terms energy: -185.988018 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -37.755 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: 153 Temperature: 0.950000 Total energy: -596.789355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.789355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959468 (E_RNA) where: Base-Base interactions energy: -413.455 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.717 local terms energy: -182.787768 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -43.556 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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -568.818237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.818237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.018500 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.432 local terms energy: -175.071199 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -523.472965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.472965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.719001 (E_RNA) where: Base-Base interactions energy: -360.370 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.228 local terms energy: -163.121256 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -509.570702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.570702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.712960 (E_RNA) where: Base-Base interactions energy: -353.209 where: short stacking energy: -145.116 Base-Backbone interact. energy: -2.218 local terms energy: -154.286095 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -33.454 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: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -502.545984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.545984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.904736 (E_RNA) where: Base-Base interactions energy: -344.769 where: short stacking energy: -142.191 Base-Backbone interact. energy: 0.775 local terms energy: -158.910790 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -26.742 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: 153 Temperature: 1.200000 Total energy: -482.564247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.564247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.621483 (E_RNA) where: Base-Base interactions energy: -331.903 where: short stacking energy: -137.997 Base-Backbone interact. energy: -0.780 local terms energy: -149.938426 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -33.522 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: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -449.489716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.489716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.773426 (E_RNA) where: Base-Base interactions energy: -301.716 where: short stacking energy: -124.526 Base-Backbone interact. energy: -0.862 local terms energy: -147.194636 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -24.224 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: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -428.762130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.762130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.957329 (E_RNA) where: Base-Base interactions energy: -296.058 where: short stacking energy: -108.530 Base-Backbone interact. energy: -0.942 local terms energy: -134.956968 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -382.136328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.136328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.446228 (E_RNA) where: Base-Base interactions energy: -257.857 where: short stacking energy: -101.285 Base-Backbone interact. energy: 0.886 local terms energy: -125.475369 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -17.361 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: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -589.869134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.869134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.110760 (E_RNA) where: Base-Base interactions energy: -407.719 where: short stacking energy: -181.901 Base-Backbone interact. energy: 0.255 local terms energy: -182.646647 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -580.068046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.068046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506266 (E_RNA) where: Base-Base interactions energy: -399.281 where: short stacking energy: -173.946 Base-Backbone interact. energy: 0.670 local terms energy: -181.895839 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -567.559709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.559709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.137858 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -165.334 Base-Backbone interact. energy: 0.485 local terms energy: -170.895681 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -43.505 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: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -500.414339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.414339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.427237 (E_RNA) where: Base-Base interactions energy: -359.840 where: short stacking energy: -131.265 Base-Backbone interact. energy: -0.348 local terms energy: -140.238499 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -24.986 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: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -517.563914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.563914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.716464 (E_RNA) where: Base-Base interactions energy: -355.588 where: short stacking energy: -161.913 Base-Backbone interact. energy: -2.122 local terms energy: -160.006378 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -33.537 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: 154 Temperature: 1.150000 Total energy: -487.319472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.319472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.739297 (E_RNA) where: Base-Base interactions energy: -332.597 where: short stacking energy: -146.691 Base-Backbone interact. energy: -0.797 local terms energy: -154.345643 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -32.000 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: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -466.692657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.692657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.872203 (E_RNA) where: Base-Base interactions energy: -319.189 where: short stacking energy: -132.804 Base-Backbone interact. energy: 0.407 local terms energy: -148.090933 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -33.879 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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -435.604184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.604184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.853514 (E_RNA) where: Base-Base interactions energy: -300.585 where: short stacking energy: -119.539 Base-Backbone interact. energy: 0.058 local terms energy: -135.326220 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -20.603 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: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -403.036693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.036693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.554844 (E_RNA) where: Base-Base interactions energy: -272.017 where: short stacking energy: -120.365 Base-Backbone interact. energy: 1.033 local terms energy: -132.570443 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -16.780 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: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -395.925324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.925324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.310675 (E_RNA) where: Base-Base interactions energy: -257.188 where: short stacking energy: -108.712 Base-Backbone interact. energy: -0.014 local terms energy: -139.109259 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -583.738104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.738104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.842324 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.276 local terms energy: -179.641516 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -42.561 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: 155 Temperature: 0.950000 Total energy: -569.912298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.912298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.378541 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.177 local terms energy: -171.803049 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -39.745 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: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -535.088487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.088487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.296440 (E_RNA) where: Base-Base interactions energy: -367.507 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.511 local terms energy: -170.278135 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -534.337353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.337353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.815837 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.866 local terms energy: -160.931576 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -517.547862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.547862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.679487 (E_RNA) where: Base-Base interactions energy: -360.968 where: short stacking energy: -140.304 Base-Backbone interact. energy: -0.466 local terms energy: -156.245873 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -486.462121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.462121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.320388 (E_RNA) where: Base-Base interactions energy: -334.002 where: short stacking energy: -116.830 Base-Backbone interact. energy: -2.275 local terms energy: -151.042769 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -37.224 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: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -484.295836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.295836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.827271 (E_RNA) where: Base-Base interactions energy: -333.948 where: short stacking energy: -135.277 Base-Backbone interact. energy: -1.574 local terms energy: -149.305484 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -26.331 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: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -445.597203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.597203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.813766 (E_RNA) where: Base-Base interactions energy: -309.037 where: short stacking energy: -123.335 Base-Backbone interact. energy: -1.072 local terms energy: -136.704788 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -400.952872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.952872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.372646 (E_RNA) where: Base-Base interactions energy: -257.352 where: short stacking energy: -108.164 Base-Backbone interact. energy: 0.676 local terms energy: -144.696310 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -383.080347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.080347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.306250 (E_RNA) where: Base-Base interactions energy: -265.007 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.326 local terms energy: -117.973255 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -609.964170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.964170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.305175 (E_RNA) where: Base-Base interactions energy: -430.414 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.426 local terms energy: -179.464841 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -41.409 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: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -587.451400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.451400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.514375 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -163.745 Base-Backbone interact. energy: 0.331 local terms energy: -178.466475 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -44.575 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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -555.011739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.011739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.594200 (E_RNA) where: Base-Base interactions energy: -390.630 where: short stacking energy: -177.116 Base-Backbone interact. energy: 1.800 local terms energy: -166.763813 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -522.715855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.715855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.293820 (E_RNA) where: Base-Base interactions energy: -365.832 where: short stacking energy: -150.932 Base-Backbone interact. energy: -0.613 local terms energy: -156.849035 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -25.168 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: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -553.210731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.210731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314285 (E_RNA) where: Base-Base interactions energy: -394.574 where: short stacking energy: -151.609 Base-Backbone interact. energy: -1.413 local terms energy: -157.328002 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -498.011039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.011039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.649919 (E_RNA) where: Base-Base interactions energy: -360.488 where: short stacking energy: -132.299 Base-Backbone interact. energy: -0.118 local terms energy: -138.043763 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -469.420732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.420732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.550745 (E_RNA) where: Base-Base interactions energy: -324.331 where: short stacking energy: -130.286 Base-Backbone interact. energy: -0.092 local terms energy: -145.127524 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -442.425519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.425519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.432886 (E_RNA) where: Base-Base interactions energy: -305.193 where: short stacking energy: -121.492 Base-Backbone interact. energy: 0.108 local terms energy: -137.348521 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -29.433 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: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -411.268938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.268938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.491723 (E_RNA) where: Base-Base interactions energy: -284.690 where: short stacking energy: -127.488 Base-Backbone interact. energy: 8.890 local terms energy: -135.691273 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -380.280932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.280932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.604553 (E_RNA) where: Base-Base interactions energy: -258.868 where: short stacking energy: -97.306 Base-Backbone interact. energy: -0.704 local terms energy: -122.032664 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -615.314526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.314526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.370784 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -169.498 Base-Backbone interact. energy: 0.832 local terms energy: -177.001722 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -46.459 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: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -587.741044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.741044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.026495 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -179.678 Base-Backbone interact. energy: -0.653 local terms energy: -170.441465 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -39.506 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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -570.046799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.046799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.253342 (E_RNA) where: Base-Base interactions energy: -397.201 where: short stacking energy: -162.295 Base-Backbone interact. energy: 0.807 local terms energy: -173.859357 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -580.043191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.043191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.296214 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.314 local terms energy: -163.049036 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -44.588 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: 157 Temperature: 1.100000 Total energy: -518.620141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.620141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.809102 (E_RNA) where: Base-Base interactions energy: -372.749 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.898 local terms energy: -145.161845 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -529.823470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.823470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.466189 (E_RNA) where: Base-Base interactions energy: -372.877 where: short stacking energy: -139.882 Base-Backbone interact. energy: 0.206 local terms energy: -157.794748 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -31.021 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: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -485.680627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.680627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.717678 (E_RNA) where: Base-Base interactions energy: -343.586 where: short stacking energy: -145.226 Base-Backbone interact. energy: 0.647 local terms energy: -142.778950 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -444.625436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.625436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.780115 (E_RNA) where: Base-Base interactions energy: -310.775 where: short stacking energy: -135.640 Base-Backbone interact. energy: -1.965 local terms energy: -132.039697 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -28.518 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: 157 Temperature: 1.300000 Total energy: -432.162623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.162623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.253553 (E_RNA) where: Base-Base interactions energy: -286.597 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.680 local terms energy: -144.976840 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -374.586231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.586231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.744835 (E_RNA) where: Base-Base interactions energy: -254.117 where: short stacking energy: -110.364 Base-Backbone interact. energy: -0.821 local terms energy: -119.806566 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -20.898 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: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -624.269066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.269066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.334604 (E_RNA) where: Base-Base interactions energy: -432.851 where: short stacking energy: -181.575 Base-Backbone interact. energy: -0.254 local terms energy: -191.229022 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -46.767 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: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -581.238802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.238802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.827685 (E_RNA) where: Base-Base interactions energy: -416.471 where: short stacking energy: -176.660 Base-Backbone interact. energy: -1.224 local terms energy: -164.132508 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -39.493 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: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -571.657301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.657301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.245085 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.673 local terms energy: -167.130698 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -39.028 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: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -568.688360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.688360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.822879 (E_RNA) where: Base-Base interactions energy: -405.400 where: short stacking energy: -150.823 Base-Backbone interact. energy: -1.189 local terms energy: -162.233535 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -38.014 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: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -560.199932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.199932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.343858 (E_RNA) where: Base-Base interactions energy: -388.242 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.503 local terms energy: -171.598868 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -488.278500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.278500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.321741 (E_RNA) where: Base-Base interactions energy: -349.616 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.230 local terms energy: -138.475716 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -23.548 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: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -517.675664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.675664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.799130 (E_RNA) where: Base-Base interactions energy: -355.807 where: short stacking energy: -150.326 Base-Backbone interact. energy: -0.784 local terms energy: -161.207591 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -29.175 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: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -428.768725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.768725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.252046 (E_RNA) where: Base-Base interactions energy: -279.940 where: short stacking energy: -117.125 Base-Backbone interact. energy: -1.132 local terms energy: -148.179830 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -21.694 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: 158 Temperature: 1.300000 Total energy: -387.637297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.637297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.052968 (E_RNA) where: Base-Base interactions energy: -242.463 where: short stacking energy: -93.871 Base-Backbone interact. energy: -0.388 local terms energy: -145.202483 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -17.373 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -438.375444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.375444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.433469 (E_RNA) where: Base-Base interactions energy: -291.276 where: short stacking energy: -112.165 Base-Backbone interact. energy: -0.485 local terms energy: -146.672510 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -609.359132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.359132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.556768 (E_RNA) where: Base-Base interactions energy: -416.033 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.369 local terms energy: -193.154699 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -583.109342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.109342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.240896 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -157.808 Base-Backbone interact. energy: -2.071 local terms energy: -171.867961 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -577.558508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.558508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.746232 (E_RNA) where: Base-Base interactions energy: -412.226 where: short stacking energy: -163.762 Base-Backbone interact. energy: -1.652 local terms energy: -163.867890 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -41.919 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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -576.941456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.941456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.071403 (E_RNA) where: Base-Base interactions energy: -400.183 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.748 local terms energy: -176.140349 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -538.504191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.504191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.577604 (E_RNA) where: Base-Base interactions energy: -376.750 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.668 local terms energy: -161.159269 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -39.350 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: 159 Temperature: 1.150000 Total energy: -520.537186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.537186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.683337 (E_RNA) where: Base-Base interactions energy: -381.830 where: short stacking energy: -145.968 Base-Backbone interact. energy: -1.502 local terms energy: -137.351367 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -474.581384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.581384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.207079 (E_RNA) where: Base-Base interactions energy: -337.267 where: short stacking energy: -134.615 Base-Backbone interact. energy: -0.113 local terms energy: -137.826452 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -22.660 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: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -416.771570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.771570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.062424 (E_RNA) where: Base-Base interactions energy: -275.643 where: short stacking energy: -107.891 Base-Backbone interact. energy: -2.141 local terms energy: -139.278017 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -398.657482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.657482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.997753 (E_RNA) where: Base-Base interactions energy: -273.801 where: short stacking energy: -113.662 Base-Backbone interact. energy: -2.053 local terms energy: -123.143374 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -407.262910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.262910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.568562 (E_RNA) where: Base-Base interactions energy: -269.977 where: short stacking energy: -104.538 Base-Backbone interact. energy: -0.045 local terms energy: -137.546688 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -23.700 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: 160 Temperature: 0.900000 Total energy: -623.107049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.107049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.164610 (E_RNA) where: Base-Base interactions energy: -440.996 where: short stacking energy: -182.830 Base-Backbone interact. energy: -1.847 local terms energy: -180.321524 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -43.918 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -584.638889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.638889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.941828 (E_RNA) where: Base-Base interactions energy: -404.130 where: short stacking energy: -175.438 Base-Backbone interact. energy: -1.303 local terms energy: -179.508830 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -46.714 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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -583.299699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.299699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.518302 (E_RNA) where: Base-Base interactions energy: -415.049 where: short stacking energy: -156.787 Base-Backbone interact. energy: -2.480 local terms energy: -165.989337 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -553.981788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.981788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.263517 (E_RNA) where: Base-Base interactions energy: -379.447 where: short stacking energy: -138.101 Base-Backbone interact. energy: 1.797 local terms energy: -176.612646 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -516.781489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.781489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.987998 (E_RNA) where: Base-Base interactions energy: -359.331 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.556 local terms energy: -157.100242 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -28.606 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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -505.788223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.788223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.924299 (E_RNA) where: Base-Base interactions energy: -355.283 where: short stacking energy: -143.042 Base-Backbone interact. energy: 0.939 local terms energy: -151.580466 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -35.274 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: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -430.386864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.386864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.472743 (E_RNA) where: Base-Base interactions energy: -273.682 where: short stacking energy: -112.783 Base-Backbone interact. energy: 1.623 local terms energy: -158.414274 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -23.679 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: 160 Temperature: 1.250000 Total energy: -456.555669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.555669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.828306 (E_RNA) where: Base-Base interactions energy: -319.143 where: short stacking energy: -120.166 Base-Backbone interact. energy: -1.133 local terms energy: -136.552454 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -426.594596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.594596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.831304 (E_RNA) where: Base-Base interactions energy: -284.066 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.659 local terms energy: -142.106304 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -384.142840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.142840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.029813 (E_RNA) where: Base-Base interactions energy: -259.421 where: short stacking energy: -106.521 Base-Backbone interact. energy: -1.001 local terms energy: -124.607647 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -611.809292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.809292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.901485 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -173.555 Base-Backbone interact. energy: 0.832 local terms energy: -187.901052 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -41.567 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: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -585.536196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.536196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.573902 (E_RNA) where: Base-Base interactions energy: -408.416 where: short stacking energy: -145.128 Base-Backbone interact. energy: 0.609 local terms energy: -177.767787 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -583.166990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.166990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.193289 (E_RNA) where: Base-Base interactions energy: -410.054 where: short stacking energy: -178.073 Base-Backbone interact. energy: -4.079 local terms energy: -169.060242 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -48.886 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: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -542.516472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.516472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.002281 (E_RNA) where: Base-Base interactions energy: -379.868 where: short stacking energy: -168.945 Base-Backbone interact. energy: 1.204 local terms energy: -164.338883 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -509.774569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.774569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.106351 (E_RNA) where: Base-Base interactions energy: -360.377 where: short stacking energy: -129.659 Base-Backbone interact. energy: -1.726 local terms energy: -148.004037 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -28.593 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: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -498.871495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.871495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.993125 (E_RNA) where: Base-Base interactions energy: -337.734 where: short stacking energy: -145.519 Base-Backbone interact. energy: -0.698 local terms energy: -160.560970 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -455.353947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.353947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.725090 (E_RNA) where: Base-Base interactions energy: -309.687 where: short stacking energy: -130.349 Base-Backbone interact. energy: 2.336 local terms energy: -148.373833 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -455.609273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.609273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.763583 (E_RNA) where: Base-Base interactions energy: -311.054 where: short stacking energy: -128.240 Base-Backbone interact. energy: -1.304 local terms energy: -143.406229 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -31.532 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: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -429.958761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.958761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.164283 (E_RNA) where: Base-Base interactions energy: -285.225 where: short stacking energy: -123.719 Base-Backbone interact. energy: -0.218 local terms energy: -144.720546 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -368.482439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.482439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.835886 (E_RNA) where: Base-Base interactions energy: -254.542 where: short stacking energy: -95.074 Base-Backbone interact. energy: -0.305 local terms energy: -113.989490 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -601.541786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.541786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.937898 (E_RNA) where: Base-Base interactions energy: -424.611 where: short stacking energy: -159.931 Base-Backbone interact. energy: -2.642 local terms energy: -174.684553 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -41.874 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: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -601.973777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.973777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.163085 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -176.952 Base-Backbone interact. energy: 0.378 local terms energy: -180.981471 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -556.544349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.544349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.703883 (E_RNA) where: Base-Base interactions energy: -384.572 where: short stacking energy: -172.231 Base-Backbone interact. energy: 3.164 local terms energy: -175.295885 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -39.562 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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -559.910114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.910114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.151020 (E_RNA) where: Base-Base interactions energy: -385.201 where: short stacking energy: -158.929 Base-Backbone interact. energy: 0.026 local terms energy: -174.976585 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -522.472275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.472275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.150469 (E_RNA) where: Base-Base interactions energy: -373.378 where: short stacking energy: -151.429 Base-Backbone interact. energy: -1.294 local terms energy: -148.478112 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -37.719 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: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -526.213225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.213225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.412293 (E_RNA) where: Base-Base interactions energy: -356.952 where: short stacking energy: -138.803 Base-Backbone interact. energy: -1.182 local terms energy: -168.278121 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -33.270 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: 162 Temperature: 1.200000 Total energy: -462.318882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.318882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.417921 (E_RNA) where: Base-Base interactions energy: -311.748 where: short stacking energy: -143.059 Base-Backbone interact. energy: -0.401 local terms energy: -150.268989 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -430.371746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.371746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.768875 (E_RNA) where: Base-Base interactions energy: -291.393 where: short stacking energy: -120.776 Base-Backbone interact. energy: 0.464 local terms energy: -139.840273 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -423.402751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.402751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.557075 (E_RNA) where: Base-Base interactions energy: -298.477 where: short stacking energy: -110.850 Base-Backbone interact. energy: -1.807 local terms energy: -123.272411 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -395.430794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.430794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.764790 (E_RNA) where: Base-Base interactions energy: -268.364 where: short stacking energy: -114.390 Base-Backbone interact. energy: -0.486 local terms energy: -126.914737 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -596.749204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.749204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959929 (E_RNA) where: Base-Base interactions energy: -421.322 where: short stacking energy: -153.223 Base-Backbone interact. energy: -3.332 local terms energy: -172.305937 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -597.396773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.629108 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.852 local terms energy: -171.475563 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -563.820277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.820277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009537 (E_RNA) where: Base-Base interactions energy: -387.080 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.769 local terms energy: -176.160695 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -537.126344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.126344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.131755 (E_RNA) where: Base-Base interactions energy: -383.232 where: short stacking energy: -156.544 Base-Backbone interact. energy: -1.940 local terms energy: -151.960282 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -550.575275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.861925 (E_RNA) where: Base-Base interactions energy: -383.808 where: short stacking energy: -156.383 Base-Backbone interact. energy: 0.099 local terms energy: -167.152999 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -42.921 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: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -506.308177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.308177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.407685 (E_RNA) where: Base-Base interactions energy: -353.676 where: short stacking energy: -130.685 Base-Backbone interact. energy: 1.915 local terms energy: -154.646062 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -32.140 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: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -467.455135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.455135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.455135 (E_RNA) where: Base-Base interactions energy: -318.328 where: short stacking energy: -124.549 Base-Backbone interact. energy: 0.089 local terms energy: -149.216453 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -28.839 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: 163 Temperature: 1.250000 Total energy: -394.989350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.989350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.482859 (E_RNA) where: Base-Base interactions energy: -265.554 where: short stacking energy: -99.391 Base-Backbone interact. energy: 1.012 local terms energy: -130.940605 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -18.288 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -430.218586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.218586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.391308 (E_RNA) where: Base-Base interactions energy: -284.490 where: short stacking energy: -108.223 Base-Backbone interact. energy: -1.611 local terms energy: -144.289951 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -24.666 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: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -420.791507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.791507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.053469 (E_RNA) where: Base-Base interactions energy: -278.773 where: short stacking energy: -115.722 Base-Backbone interact. energy: -0.645 local terms energy: -141.635564 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -28.272 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: 164 Temperature: 0.900000 Total energy: -620.935780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.935780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.000789 (E_RNA) where: Base-Base interactions energy: -429.107 where: short stacking energy: -179.391 Base-Backbone interact. energy: -0.252 local terms energy: -191.641888 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -593.539465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.539465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.889077 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -171.114 Base-Backbone interact. energy: -1.039 local terms energy: -171.661911 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -43.503 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: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -547.730474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.730474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.142311 (E_RNA) where: Base-Base interactions energy: -390.552 where: short stacking energy: -160.056 Base-Backbone interact. energy: 1.236 local terms energy: -158.825553 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -35.264 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: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -552.057983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.057983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.248292 (E_RNA) where: Base-Base interactions energy: -383.667 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.947 local terms energy: -167.634451 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -42.020 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -551.729130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.729130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.131545 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.863 local terms energy: -161.485174 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -39.520 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: 164 Temperature: 1.150000 Total energy: -518.259472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.259472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.410433 (E_RNA) where: Base-Base interactions energy: -382.266 where: short stacking energy: -137.074 Base-Backbone interact. energy: -0.485 local terms energy: -135.658971 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -31.335 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: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -471.859943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.859943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.717996 (E_RNA) where: Base-Base interactions energy: -316.269 where: short stacking energy: -126.579 Base-Backbone interact. energy: -0.321 local terms energy: -156.128195 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -427.008385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.008385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.049813 (E_RNA) where: Base-Base interactions energy: -289.231 where: short stacking energy: -127.092 Base-Backbone interact. energy: -0.537 local terms energy: -137.281814 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -403.719530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.719530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.917350 (E_RNA) where: Base-Base interactions energy: -272.856 where: short stacking energy: -112.033 Base-Backbone interact. energy: 0.535 local terms energy: -131.595836 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -29.700 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: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -381.414865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.414865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.641145 (E_RNA) where: Base-Base interactions energy: -261.882 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.120 local terms energy: -119.639145 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -605.858812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.858812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.004171 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -172.003 Base-Backbone interact. energy: -1.009 local terms energy: -176.164792 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -44.419 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: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -594.269724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.269724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.669027 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -171.231 Base-Backbone interact. energy: -2.912 local terms energy: -172.088948 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -534.296047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.296047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.494985 (E_RNA) where: Base-Base interactions energy: -382.988 where: short stacking energy: -153.979 Base-Backbone interact. energy: -1.105 local terms energy: -150.401452 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -536.407014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.407014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.595602 (E_RNA) where: Base-Base interactions energy: -371.661 where: short stacking energy: -145.139 Base-Backbone interact. energy: -1.737 local terms energy: -163.198417 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -523.770608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.770608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.990206 (E_RNA) where: Base-Base interactions energy: -359.679 where: short stacking energy: -147.840 Base-Backbone interact. energy: 2.116 local terms energy: -166.426936 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -502.148905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.148905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.808040 (E_RNA) where: Base-Base interactions energy: -359.698 where: short stacking energy: -135.834 Base-Backbone interact. energy: -0.288 local terms energy: -142.821773 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -22.231 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: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -453.234135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.234135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.304226 (E_RNA) where: Base-Base interactions energy: -304.411 where: short stacking energy: -128.951 Base-Backbone interact. energy: 1.070 local terms energy: -149.963480 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -430.156671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.156671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.320655 (E_RNA) where: Base-Base interactions energy: -293.921 where: short stacking energy: -122.435 Base-Backbone interact. energy: 1.504 local terms energy: -137.903462 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -408.803841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.803841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.317751 (E_RNA) where: Base-Base interactions energy: -268.545 where: short stacking energy: -113.856 Base-Backbone interact. energy: -0.648 local terms energy: -141.124199 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -392.253512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.253512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.340318 (E_RNA) where: Base-Base interactions energy: -279.433 where: short stacking energy: -109.102 Base-Backbone interact. energy: -0.821 local terms energy: -112.087076 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -22.872 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: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -611.070370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.070370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.154973 (E_RNA) where: Base-Base interactions energy: -439.066 where: short stacking energy: -177.071 Base-Backbone interact. energy: -1.430 local terms energy: -170.659232 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -570.403025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.403025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.500535 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -162.017 Base-Backbone interact. energy: -1.442 local terms energy: -161.070660 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -550.255902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.255902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.443340 (E_RNA) where: Base-Base interactions energy: -378.906 where: short stacking energy: -160.074 Base-Backbone interact. energy: -2.634 local terms energy: -168.903278 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -42.564 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -517.507148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.507148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.803943 (E_RNA) where: Base-Base interactions energy: -354.957 where: short stacking energy: -138.190 Base-Backbone interact. energy: -0.044 local terms energy: -162.802722 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -33.542 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: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -506.217924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.217924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.341538 (E_RNA) where: Base-Base interactions energy: -348.765 where: short stacking energy: -149.918 Base-Backbone interact. energy: -1.487 local terms energy: -156.089839 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -33.307 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: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -496.065037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.065037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.343196 (E_RNA) where: Base-Base interactions energy: -340.545 where: short stacking energy: -129.193 Base-Backbone interact. energy: -0.396 local terms energy: -155.401663 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -435.917709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.917709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.581849 (E_RNA) where: Base-Base interactions energy: -287.807 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.698 local terms energy: -148.076988 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -26.547 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -437.475025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.475025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.567092 (E_RNA) where: Base-Base interactions energy: -291.873 where: short stacking energy: -128.663 Base-Backbone interact. energy: 0.327 local terms energy: -146.021509 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -413.383308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.383308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.973699 (E_RNA) where: Base-Base interactions energy: -271.640 where: short stacking energy: -110.095 Base-Backbone interact. energy: -1.538 local terms energy: -140.795716 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -416.227644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.227644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.558434 (E_RNA) where: Base-Base interactions energy: -285.603 where: short stacking energy: -115.321 Base-Backbone interact. energy: 0.984 local terms energy: -131.938661 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -22.858 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: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -609.696597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.696597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.882567 (E_RNA) where: Base-Base interactions energy: -434.253 where: short stacking energy: -162.541 Base-Backbone interact. energy: -1.348 local terms energy: -174.282297 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -42.810 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: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -592.929756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.351559 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -176.572 Base-Backbone interact. energy: -1.656 local terms energy: -179.201848 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -46.672 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -578.785862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.785862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.050177 (E_RNA) where: Base-Base interactions energy: -401.889 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.711 local terms energy: -176.450611 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -548.281165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.281165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.712123 (E_RNA) where: Base-Base interactions energy: -379.324 where: short stacking energy: -147.640 Base-Backbone interact. energy: -0.075 local terms energy: -169.313045 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -516.363809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.363809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.841609 (E_RNA) where: Base-Base interactions energy: -368.614 where: short stacking energy: -155.030 Base-Backbone interact. energy: 2.160 local terms energy: -150.387557 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -33.724 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: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -506.796338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.796338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.028189 (E_RNA) where: Base-Base interactions energy: -355.839 where: short stacking energy: -144.053 Base-Backbone interact. energy: 0.818 local terms energy: -152.007430 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -455.167672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.167672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.729098 (E_RNA) where: Base-Base interactions energy: -301.944 where: short stacking energy: -125.353 Base-Backbone interact. energy: -0.931 local terms energy: -152.854158 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -34.454 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: 167 Temperature: 1.250000 Total energy: -420.946876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.946876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.954466 (E_RNA) where: Base-Base interactions energy: -268.119 where: short stacking energy: -104.503 Base-Backbone interact. energy: 0.391 local terms energy: -153.226472 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -28.330 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: 167 Temperature: 1.300000 Total energy: -417.291552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.291552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.700883 (E_RNA) where: Base-Base interactions energy: -281.636 where: short stacking energy: -128.392 Base-Backbone interact. energy: -0.760 local terms energy: -135.305113 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -413.828970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.828970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.145270 (E_RNA) where: Base-Base interactions energy: -280.569 where: short stacking energy: -111.071 Base-Backbone interact. energy: -0.754 local terms energy: -132.822224 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -617.101634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.101634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.173480 (E_RNA) where: Base-Base interactions energy: -434.818 where: short stacking energy: -169.405 Base-Backbone interact. energy: -2.527 local terms energy: -179.828562 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -582.918993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.918993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.096520 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -168.223 Base-Backbone interact. energy: -1.936 local terms energy: -173.806492 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -561.789622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.789622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.091858 (E_RNA) where: Base-Base interactions energy: -393.835 where: short stacking energy: -164.921 Base-Backbone interact. energy: -1.066 local terms energy: -167.190818 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -543.668058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.668058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.870891 (E_RNA) where: Base-Base interactions energy: -395.009 where: short stacking energy: -142.508 Base-Backbone interact. energy: 3.662 local terms energy: -152.524539 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -508.019838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.019838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.107169 (E_RNA) where: Base-Base interactions energy: -355.272 where: short stacking energy: -148.535 Base-Backbone interact. energy: -1.424 local terms energy: -151.411291 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -479.967472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.967472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.221047 (E_RNA) where: Base-Base interactions energy: -341.672 where: short stacking energy: -144.513 Base-Backbone interact. energy: -0.547 local terms energy: -138.001484 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -469.215111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.215111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.562846 (E_RNA) where: Base-Base interactions energy: -311.373 where: short stacking energy: -124.186 Base-Backbone interact. energy: -0.420 local terms energy: -157.769785 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -426.799007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.799007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.968148 (E_RNA) where: Base-Base interactions energy: -284.635 where: short stacking energy: -111.769 Base-Backbone interact. energy: -1.800 local terms energy: -140.533576 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -385.953244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.953244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.274580 (E_RNA) where: Base-Base interactions energy: -258.876 where: short stacking energy: -105.069 Base-Backbone interact. energy: -2.225 local terms energy: -125.174133 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -18.008 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: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -395.306431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.306431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.585706 (E_RNA) where: Base-Base interactions energy: -271.829 where: short stacking energy: -107.173 Base-Backbone interact. energy: -0.436 local terms energy: -124.320702 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 1.279 (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: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -614.099894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.099894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.287895 (E_RNA) where: Base-Base interactions energy: -428.095 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.539 local terms energy: -185.653560 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -41.967 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: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -584.113882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.113882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.224593 (E_RNA) where: Base-Base interactions energy: -402.493 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.512 local terms energy: -181.219764 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -534.923031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.923031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.356948 (E_RNA) where: Base-Base interactions energy: -382.878 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.321 local terms energy: -152.158360 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -33.768 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: 169 Temperature: 1.050000 Total energy: -527.605570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.605570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.798985 (E_RNA) where: Base-Base interactions energy: -362.227 where: short stacking energy: -135.757 Base-Backbone interact. energy: -0.002 local terms energy: -165.569964 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -506.468447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.468447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.803423 (E_RNA) where: Base-Base interactions energy: -366.502 where: short stacking energy: -154.820 Base-Backbone interact. energy: 3.137 local terms energy: -143.438616 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -31.383 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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -477.525554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.525554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.818860 (E_RNA) where: Base-Base interactions energy: -316.761 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.870 local terms energy: -160.187726 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -437.912977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.912977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.087181 (E_RNA) where: Base-Base interactions energy: -293.702 where: short stacking energy: -137.823 Base-Backbone interact. energy: -1.126 local terms energy: -143.259711 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -420.995520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.995520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.374548 (E_RNA) where: Base-Base interactions energy: -280.276 where: short stacking energy: -110.978 Base-Backbone interact. energy: -1.524 local terms energy: -139.574998 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -22.126 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: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -404.221509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.221509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.460682 (E_RNA) where: Base-Base interactions energy: -278.940 where: short stacking energy: -112.140 Base-Backbone interact. energy: -2.768 local terms energy: -122.752416 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -381.838143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.838143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.734189 (E_RNA) where: Base-Base interactions energy: -275.122 where: short stacking energy: -121.935 Base-Backbone interact. energy: 1.812 local terms energy: -109.424439 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -625.025173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.025173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.076075 (E_RNA) where: Base-Base interactions energy: -446.606 where: short stacking energy: -169.135 Base-Backbone interact. energy: -2.435 local terms energy: -176.035141 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -569.683789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.683789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822116 (E_RNA) where: Base-Base interactions energy: -388.828 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.648 local terms energy: -180.346055 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -543.554111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.554111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.694162 (E_RNA) where: Base-Base interactions energy: -367.855 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.251 local terms energy: -175.587801 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -529.482248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.482248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.740692 (E_RNA) where: Base-Base interactions energy: -361.111 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.255 local terms energy: -168.375327 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -503.955938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.955938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.342899 (E_RNA) where: Base-Base interactions energy: -358.209 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.713 local terms energy: -145.421180 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -512.068846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.068846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.343294 (E_RNA) where: Base-Base interactions energy: -352.698 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.875 local terms energy: -158.770499 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -35.374 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -438.208524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.208524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.501002 (E_RNA) where: Base-Base interactions energy: -285.468 where: short stacking energy: -123.756 Base-Backbone interact. energy: -1.529 local terms energy: -151.503998 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -30.899 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: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -439.038648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.038648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.587142 (E_RNA) where: Base-Base interactions energy: -300.987 where: short stacking energy: -127.601 Base-Backbone interact. energy: -0.357 local terms energy: -138.243084 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -28.787 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: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -405.658222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.658222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.873817 (E_RNA) where: Base-Base interactions energy: -278.350 where: short stacking energy: -114.285 Base-Backbone interact. energy: 4.371 local terms energy: -131.894934 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -20.164 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: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -372.423929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.423929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.870996 (E_RNA) where: Base-Base interactions energy: -262.753 where: short stacking energy: -104.305 Base-Backbone interact. energy: 4.923 local terms energy: -115.040800 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -11.712 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: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -611.649812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.649812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.762299 (E_RNA) where: Base-Base interactions energy: -424.455 where: short stacking energy: -166.250 Base-Backbone interact. energy: -2.392 local terms energy: -184.914969 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -562.060124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.060124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.222667 (E_RNA) where: Base-Base interactions energy: -372.424 where: short stacking energy: -166.459 Base-Backbone interact. energy: 0.068 local terms energy: -189.866767 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -548.263894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.263894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.298381 (E_RNA) where: Base-Base interactions energy: -381.613 where: short stacking energy: -161.291 Base-Backbone interact. energy: 0.432 local terms energy: -167.116452 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -37.838 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: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -534.791185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.791185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.956405 (E_RNA) where: Base-Base interactions energy: -372.483 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.817 local terms energy: -161.656135 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -494.741774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.741774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.981812 (E_RNA) where: Base-Base interactions energy: -337.267 where: short stacking energy: -143.023 Base-Backbone interact. energy: -0.223 local terms energy: -157.491948 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -29.391 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: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -514.632366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.632366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.753079 (E_RNA) where: Base-Base interactions energy: -355.844 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.056 local terms energy: -158.852275 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -444.364287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.364287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.535391 (E_RNA) where: Base-Base interactions energy: -309.124 where: short stacking energy: -118.853 Base-Backbone interact. energy: -0.900 local terms energy: -134.511429 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -424.719474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.719474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.301478 (E_RNA) where: Base-Base interactions energy: -286.356 where: short stacking energy: -116.284 Base-Backbone interact. energy: -1.917 local terms energy: -137.028703 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -411.671619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.671619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.119743 (E_RNA) where: Base-Base interactions energy: -278.250 where: short stacking energy: -121.001 Base-Backbone interact. energy: -0.769 local terms energy: -133.100162 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -417.668923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.668923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.990665 (E_RNA) where: Base-Base interactions energy: -284.412 where: short stacking energy: -125.985 Base-Backbone interact. energy: -2.204 local terms energy: -131.375050 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -612.890155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.890155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.096738 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -159.555 Base-Backbone interact. energy: -1.970 local terms energy: -183.460511 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -548.624090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.624090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.693500 (E_RNA) where: Base-Base interactions energy: -371.568 where: short stacking energy: -157.648 Base-Backbone interact. energy: -2.748 local terms energy: -174.377377 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -544.124246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.221690 (E_RNA) where: Base-Base interactions energy: -374.642 where: short stacking energy: -163.817 Base-Backbone interact. energy: 1.577 local terms energy: -171.157453 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -556.417261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.417261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.852894 (E_RNA) where: Base-Base interactions energy: -395.120 where: short stacking energy: -173.621 Base-Backbone interact. energy: 0.524 local terms energy: -162.257491 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -504.937030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.937030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.937030 (E_RNA) where: Base-Base interactions energy: -353.506 where: short stacking energy: -144.053 Base-Backbone interact. energy: 0.630 local terms energy: -152.061312 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -503.745102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.745102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.074883 (E_RNA) where: Base-Base interactions energy: -364.450 where: short stacking energy: -141.898 Base-Backbone interact. energy: -0.692 local terms energy: -138.932713 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -455.488835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.488835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.696067 (E_RNA) where: Base-Base interactions energy: -302.385 where: short stacking energy: -124.704 Base-Backbone interact. energy: -0.570 local terms energy: -152.741939 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -465.137356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.137356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.332321 (E_RNA) where: Base-Base interactions energy: -318.102 where: short stacking energy: -136.075 Base-Backbone interact. energy: -0.896 local terms energy: -146.335088 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -31.333 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: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -409.548594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.548594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.269901 (E_RNA) where: Base-Base interactions energy: -266.925 where: short stacking energy: -108.168 Base-Backbone interact. energy: -2.489 local terms energy: -140.855833 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -416.644373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.644373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.694856 (E_RNA) where: Base-Base interactions energy: -285.155 where: short stacking energy: -121.088 Base-Backbone interact. energy: -0.315 local terms energy: -131.224399 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -24.185 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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -613.189404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.189404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.427751 (E_RNA) where: Base-Base interactions energy: -450.428 where: short stacking energy: -170.468 Base-Backbone interact. energy: -2.135 local terms energy: -160.864559 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -43.120 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: 173 Temperature: 0.950000 Total energy: -569.761481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.761481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.767066 (E_RNA) where: Base-Base interactions energy: -411.246 where: short stacking energy: -171.114 Base-Backbone interact. energy: -1.723 local terms energy: -156.798405 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -544.793818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.793818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.938160 (E_RNA) where: Base-Base interactions energy: -382.877 where: short stacking energy: -147.692 Base-Backbone interact. energy: 1.131 local terms energy: -163.191548 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -545.515228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.515228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.616425 (E_RNA) where: Base-Base interactions energy: -370.296 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.380 local terms energy: -174.939818 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -507.928272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.928272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.293316 (E_RNA) where: Base-Base interactions energy: -352.682 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.539 local terms energy: -155.072464 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -476.265779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.265779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.545454 (E_RNA) where: Base-Base interactions energy: -319.350 where: short stacking energy: -146.098 Base-Backbone interact. energy: 0.322 local terms energy: -157.517535 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -42.387 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: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -476.809238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.809238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.273285 (E_RNA) where: Base-Base interactions energy: -317.425 where: short stacking energy: -128.526 Base-Backbone interact. energy: 0.155 local terms energy: -160.003406 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -38.579 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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -459.643496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.643496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.957086 (E_RNA) where: Base-Base interactions energy: -318.670 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.127 local terms energy: -141.160295 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -384.342020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.342020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.378630 (E_RNA) where: Base-Base interactions energy: -257.002 where: short stacking energy: -107.322 Base-Backbone interact. energy: -1.581 local terms energy: -125.795400 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -16.662 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: 173 Temperature: 1.350000 Total energy: -406.457051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.457051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.029093 (E_RNA) where: Base-Base interactions energy: -274.184 where: short stacking energy: -109.263 Base-Backbone interact. energy: -1.868 local terms energy: -130.976763 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -618.829314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.829314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.962133 (E_RNA) where: Base-Base interactions energy: -444.598 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.369 local terms energy: -173.995535 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -43.550 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: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -586.780054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.780054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.150250 (E_RNA) where: Base-Base interactions energy: -402.438 where: short stacking energy: -180.570 Base-Backbone interact. energy: 0.427 local terms energy: -185.139449 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -548.700856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.700856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.765066 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -167.717 Base-Backbone interact. energy: 0.231 local terms energy: -159.925644 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -516.377689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.377689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.527419 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -137.281 Base-Backbone interact. energy: -0.884 local terms energy: -146.776910 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -478.831594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.831594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.511494 (E_RNA) where: Base-Base interactions energy: -343.404 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.346 local terms energy: -135.760992 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -480.592573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.592573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.030416 (E_RNA) where: Base-Base interactions energy: -340.467 where: short stacking energy: -146.446 Base-Backbone interact. energy: 1.264 local terms energy: -141.827984 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -447.763019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.763019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.967811 (E_RNA) where: Base-Base interactions energy: -304.028 where: short stacking energy: -117.941 Base-Backbone interact. energy: 0.415 local terms energy: -144.354665 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -480.240733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.240733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.293948 (E_RNA) where: Base-Base interactions energy: -342.671 where: short stacking energy: -145.754 Base-Backbone interact. energy: 1.258 local terms energy: -138.880790 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -25.459 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: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -444.560072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.560072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.135244 (E_RNA) where: Base-Base interactions energy: -298.419 where: short stacking energy: -120.187 Base-Backbone interact. energy: 0.339 local terms energy: -147.054806 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -392.420439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.420439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.537197 (E_RNA) where: Base-Base interactions energy: -261.958 where: short stacking energy: -90.899 Base-Backbone interact. energy: -1.189 local terms energy: -129.390680 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -621.273845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.273845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.463658 (E_RNA) where: Base-Base interactions energy: -429.851 where: short stacking energy: -170.690 Base-Backbone interact. energy: -1.537 local terms energy: -190.075853 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -48.977 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -595.696997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.696997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268640 (E_RNA) where: Base-Base interactions energy: -409.346 where: short stacking energy: -176.778 Base-Backbone interact. energy: -1.598 local terms energy: -185.324812 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -48.952 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -568.071971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.071971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.337890 (E_RNA) where: Base-Base interactions energy: -382.350 where: short stacking energy: -155.411 Base-Backbone interact. energy: 0.702 local terms energy: -186.690023 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -542.653623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.653623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.741602 (E_RNA) where: Base-Base interactions energy: -382.092 where: short stacking energy: -152.470 Base-Backbone interact. energy: 0.161 local terms energy: -160.811132 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -460.137682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.137682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.654334 (E_RNA) where: Base-Base interactions energy: -307.733 where: short stacking energy: -129.465 Base-Backbone interact. energy: -0.535 local terms energy: -152.385921 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -29.249 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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -467.585209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.585209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.876868 (E_RNA) where: Base-Base interactions energy: -294.459 where: short stacking energy: -125.848 Base-Backbone interact. energy: 0.217 local terms energy: -173.635018 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -425.775873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.775873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.940372 (E_RNA) where: Base-Base interactions energy: -285.526 where: short stacking energy: -117.918 Base-Backbone interact. energy: -1.797 local terms energy: -138.617426 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -32.751 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: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -484.916838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.916838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.199771 (E_RNA) where: Base-Base interactions energy: -346.076 where: short stacking energy: -152.716 Base-Backbone interact. energy: 2.459 local terms energy: -141.582264 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -430.390503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.390503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.593431 (E_RNA) where: Base-Base interactions energy: -318.362 where: short stacking energy: -121.901 Base-Backbone interact. energy: 3.820 local terms energy: -116.051008 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -390.146956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.146956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.687512 (E_RNA) where: Base-Base interactions energy: -268.989 where: short stacking energy: -107.639 Base-Backbone interact. energy: -0.487 local terms energy: -121.211123 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -22.835 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: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -615.524355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.524355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.839227 (E_RNA) where: Base-Base interactions energy: -430.134 where: short stacking energy: -167.398 Base-Backbone interact. energy: -3.063 local terms energy: -182.642942 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -585.919207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.315223 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -166.112 Base-Backbone interact. energy: -1.258 local terms energy: -177.249199 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -46.547 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: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -571.861639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.861639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.916604 (E_RNA) where: Base-Base interactions energy: -396.910 where: short stacking energy: -162.717 Base-Backbone interact. energy: -2.050 local terms energy: -172.956844 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -559.520056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.578069 (E_RNA) where: Base-Base interactions energy: -390.409 where: short stacking energy: -163.677 Base-Backbone interact. energy: -1.222 local terms energy: -167.947173 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -465.758201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.758201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.087692 (E_RNA) where: Base-Base interactions energy: -313.247 where: short stacking energy: -133.520 Base-Backbone interact. energy: -0.575 local terms energy: -152.265886 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -462.934551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.934551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.993039 (E_RNA) where: Base-Base interactions energy: -293.895 where: short stacking energy: -129.945 Base-Backbone interact. energy: -0.681 local terms energy: -168.416743 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -33.246 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: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -490.714153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.714153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.216011 (E_RNA) where: Base-Base interactions energy: -347.819 where: short stacking energy: -134.571 Base-Backbone interact. energy: -1.218 local terms energy: -142.178841 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -424.640509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.640509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.199412 (E_RNA) where: Base-Base interactions energy: -293.106 where: short stacking energy: -122.871 Base-Backbone interact. energy: -0.503 local terms energy: -131.590371 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -398.609725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.609725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.191902 (E_RNA) where: Base-Base interactions energy: -275.859 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.846 local terms energy: -122.486629 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -390.325171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.325171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.698069 (E_RNA) where: Base-Base interactions energy: -267.604 where: short stacking energy: -93.009 Base-Backbone interact. energy: 4.184 local terms energy: -127.277783 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -14.172 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: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -616.028880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.028880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.285862 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -173.380 Base-Backbone interact. energy: -2.415 local terms energy: -170.472667 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -42.507 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: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -585.555618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.555618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.632277 (E_RNA) where: Base-Base interactions energy: -400.821 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.064 local terms energy: -184.747108 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -585.559744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.559744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.838706 (E_RNA) where: Base-Base interactions energy: -408.642 where: short stacking energy: -179.667 Base-Backbone interact. energy: -0.311 local terms energy: -176.885804 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -543.536407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.536407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.753795 (E_RNA) where: Base-Base interactions energy: -365.724 where: short stacking energy: -149.885 Base-Backbone interact. energy: 1.908 local terms energy: -179.937647 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -473.539668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.539668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.644074 (E_RNA) where: Base-Base interactions energy: -305.954 where: short stacking energy: -129.589 Base-Backbone interact. energy: -3.887 local terms energy: -163.802888 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -512.582973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.582973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.661898 (E_RNA) where: Base-Base interactions energy: -359.214 where: short stacking energy: -154.724 Base-Backbone interact. energy: 0.383 local terms energy: -153.831372 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -40.014 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -438.519748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.519748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.742186 (E_RNA) where: Base-Base interactions energy: -300.775 where: short stacking energy: -121.824 Base-Backbone interact. energy: -0.245 local terms energy: -137.722154 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -28.401 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: 177 Temperature: 1.250000 Total energy: -436.375400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.375400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.660567 (E_RNA) where: Base-Base interactions energy: -304.109 where: short stacking energy: -124.845 Base-Backbone interact. energy: -1.106 local terms energy: -131.445868 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -417.948243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.948243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.325166 (E_RNA) where: Base-Base interactions energy: -283.749 where: short stacking energy: -100.027 Base-Backbone interact. energy: -1.174 local terms energy: -133.401924 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -22.363 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: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -370.607370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.607370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.196015 (E_RNA) where: Base-Base interactions energy: -250.682 where: short stacking energy: -100.088 Base-Backbone interact. energy: -0.859 local terms energy: -119.654858 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -12.059 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: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -615.651858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.651858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.137951 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -164.904 Base-Backbone interact. energy: -4.761 local terms energy: -174.007780 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -44.754 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: 178 Temperature: 0.950000 Total energy: -592.372596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.372596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.931467 (E_RNA) where: Base-Base interactions energy: -409.799 where: short stacking energy: -167.826 Base-Backbone interact. energy: 1.389 local terms energy: -184.521089 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -47.890 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: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -572.784883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.784883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.869870 (E_RNA) where: Base-Base interactions energy: -392.245 where: short stacking energy: -166.491 Base-Backbone interact. energy: 1.548 local terms energy: -182.172428 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -536.261874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.261874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.404791 (E_RNA) where: Base-Base interactions energy: -376.154 where: short stacking energy: -157.551 Base-Backbone interact. energy: -1.081 local terms energy: -159.169648 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -525.486681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.486681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.693254 (E_RNA) where: Base-Base interactions energy: -366.743 where: short stacking energy: -157.447 Base-Backbone interact. energy: 4.480 local terms energy: -163.430335 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -35.960 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: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -484.540207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.540207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.673397 (E_RNA) where: Base-Base interactions energy: -331.734 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.786 local terms energy: -152.153405 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -36.003 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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -436.683675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.683675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.905182 (E_RNA) where: Base-Base interactions energy: -283.645 where: short stacking energy: -113.462 Base-Backbone interact. energy: 0.547 local terms energy: -153.806518 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -416.065966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.065966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.147030 (E_RNA) where: Base-Base interactions energy: -281.189 where: short stacking energy: -111.020 Base-Backbone interact. energy: 1.001 local terms energy: -135.958506 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -24.735 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: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -430.353928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.353928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.593072 (E_RNA) where: Base-Base interactions energy: -281.230 where: short stacking energy: -114.653 Base-Backbone interact. energy: -1.241 local terms energy: -148.122666 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -385.805236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.805236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.077825 (E_RNA) where: Base-Base interactions energy: -262.702 where: short stacking energy: -115.189 Base-Backbone interact. energy: 0.276 local terms energy: -123.651691 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -613.169355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.169355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.330490 (E_RNA) where: Base-Base interactions energy: -437.222 where: short stacking energy: -160.685 Base-Backbone interact. energy: -3.148 local terms energy: -172.960986 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -42.700 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: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -593.734963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.734963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.898492 (E_RNA) where: Base-Base interactions energy: -402.916 where: short stacking energy: -167.589 Base-Backbone interact. energy: -1.264 local terms energy: -189.718135 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -580.230067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.230067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.513919 (E_RNA) where: Base-Base interactions energy: -405.240 where: short stacking energy: -156.659 Base-Backbone interact. energy: 2.533 local terms energy: -177.806400 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -527.677509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.677509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.259381 (E_RNA) where: Base-Base interactions energy: -357.750 where: short stacking energy: -142.845 Base-Backbone interact. energy: 0.747 local terms energy: -171.256756 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -38.522 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: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -498.088214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.088214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.678679 (E_RNA) where: Base-Base interactions energy: -346.516 where: short stacking energy: -145.078 Base-Backbone interact. energy: 0.354 local terms energy: -152.516457 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -462.567678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.567678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.119122 (E_RNA) where: Base-Base interactions energy: -319.284 where: short stacking energy: -120.236 Base-Backbone interact. energy: 0.127 local terms energy: -143.962767 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -465.991623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.991623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.009977 (E_RNA) where: Base-Base interactions energy: -305.427 where: short stacking energy: -128.578 Base-Backbone interact. energy: 1.288 local terms energy: -161.870637 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -446.905138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.905138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.523472 (E_RNA) where: Base-Base interactions energy: -301.612 where: short stacking energy: -117.103 Base-Backbone interact. energy: -0.304 local terms energy: -145.607512 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -412.411111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.411111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.021514 (E_RNA) where: Base-Base interactions energy: -273.946 where: short stacking energy: -114.105 Base-Backbone interact. energy: -0.058 local terms energy: -139.017116 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -28.043 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: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -390.023293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.023293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.369567 (E_RNA) where: Base-Base interactions energy: -266.958 where: short stacking energy: -108.523 Base-Backbone interact. energy: 1.713 local terms energy: -125.124521 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -3.455 tors. eta vs tors. theta energy: -28.119 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: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -612.861720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.861720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.010062 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -170.089 Base-Backbone interact. energy: -2.722 local terms energy: -178.033135 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -577.665092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019155 (E_RNA) where: Base-Base interactions energy: -395.348 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.014 local terms energy: -182.657282 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -46.169 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: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -587.071097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.644977 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -163.243 Base-Backbone interact. energy: 4.234 local terms energy: -187.984267 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -511.720093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.720093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.870747 (E_RNA) where: Base-Base interactions energy: -359.202 where: short stacking energy: -126.625 Base-Backbone interact. energy: -0.305 local terms energy: -152.363124 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -514.123861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.123861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.484854 (E_RNA) where: Base-Base interactions energy: -355.742 where: short stacking energy: -145.822 Base-Backbone interact. energy: -0.068 local terms energy: -158.675150 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -482.091178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.091178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.556714 (E_RNA) where: Base-Base interactions energy: -336.627 where: short stacking energy: -118.489 Base-Backbone interact. energy: -0.741 local terms energy: -145.188774 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -450.108297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.108297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.680324 (E_RNA) where: Base-Base interactions energy: -314.695 where: short stacking energy: -140.656 Base-Backbone interact. energy: 0.786 local terms energy: -136.771578 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -444.885734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.885734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.023794 (E_RNA) where: Base-Base interactions energy: -288.238 where: short stacking energy: -127.426 Base-Backbone interact. energy: -1.126 local terms energy: -155.659821 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -404.573085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.573085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.025933 (E_RNA) where: Base-Base interactions energy: -286.147 where: short stacking energy: -119.553 Base-Backbone interact. energy: 2.087 local terms energy: -120.965732 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -388.560761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.560761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.875904 (E_RNA) where: Base-Base interactions energy: -256.026 where: short stacking energy: -100.736 Base-Backbone interact. energy: -1.114 local terms energy: -131.735603 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -608.927455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.927455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.286472 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -163.038 Base-Backbone interact. energy: -2.436 local terms energy: -182.243830 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -44.384 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: 181 Temperature: 0.950000 Total energy: -587.169548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.169548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638068 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -154.938 Base-Backbone interact. energy: -1.510 local terms energy: -180.968449 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -575.374339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.374339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.449990 (E_RNA) where: Base-Base interactions energy: -410.632 where: short stacking energy: -169.951 Base-Backbone interact. energy: 3.567 local terms energy: -168.384559 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -530.357680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.357680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.405269 (E_RNA) where: Base-Base interactions energy: -358.585 where: short stacking energy: -145.193 Base-Backbone interact. energy: 0.006 local terms energy: -171.825816 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -485.864139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.864139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.469402 (E_RNA) where: Base-Base interactions energy: -336.889 where: short stacking energy: -138.687 Base-Backbone interact. energy: 1.814 local terms energy: -151.393737 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -491.615417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.615417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.726530 (E_RNA) where: Base-Base interactions energy: -341.542 where: short stacking energy: -124.531 Base-Backbone interact. energy: -0.319 local terms energy: -149.864837 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -25.454 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: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -436.673888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.673888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.302497 (E_RNA) where: Base-Base interactions energy: -283.460 where: short stacking energy: -127.961 Base-Backbone interact. energy: -0.048 local terms energy: -153.794358 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -27.653 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: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -451.446329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.446329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.468696 (E_RNA) where: Base-Base interactions energy: -307.522 where: short stacking energy: -122.415 Base-Backbone interact. energy: -0.906 local terms energy: -143.040694 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -415.802883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.802883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.320854 (E_RNA) where: Base-Base interactions energy: -271.375 where: short stacking energy: -130.844 Base-Backbone interact. energy: -0.508 local terms energy: -144.438438 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -27.031 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: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -389.332896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.332896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.387089 (E_RNA) where: Base-Base interactions energy: -271.890 where: short stacking energy: -106.094 Base-Backbone interact. energy: -0.288 local terms energy: -117.209633 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -17.685 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: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -625.817087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.817087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.140105 (E_RNA) where: Base-Base interactions energy: -435.320 where: short stacking energy: -173.645 Base-Backbone interact. energy: -1.639 local terms energy: -189.180502 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -591.709414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.709414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.126720 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -167.327 Base-Backbone interact. energy: -1.183 local terms energy: -177.872299 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -551.987487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.987487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.987487 (E_RNA) where: Base-Base interactions energy: -381.568 where: short stacking energy: -156.537 Base-Backbone interact. energy: -0.208 local terms energy: -170.211748 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -542.079197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.079197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.301796 (E_RNA) where: Base-Base interactions energy: -376.175 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.895 local terms energy: -165.231055 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -42.559 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: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -472.014391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.014391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.416501 (E_RNA) where: Base-Base interactions energy: -331.136 where: short stacking energy: -132.146 Base-Backbone interact. energy: 1.964 local terms energy: -143.244465 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -29.481 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -463.441710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.441710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.519300 (E_RNA) where: Base-Base interactions energy: -313.635 where: short stacking energy: -126.386 Base-Backbone interact. energy: -0.524 local terms energy: -149.360553 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -33.486 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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -497.184919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.184919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.352668 (E_RNA) where: Base-Base interactions energy: -343.195 where: short stacking energy: -140.474 Base-Backbone interact. energy: -0.465 local terms energy: -153.692799 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -460.202280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.202280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.384558 (E_RNA) where: Base-Base interactions energy: -304.379 where: short stacking energy: -138.210 Base-Backbone interact. energy: -0.524 local terms energy: -155.482136 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -407.998792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.998792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.557694 (E_RNA) where: Base-Base interactions energy: -269.864 where: short stacking energy: -99.737 Base-Backbone interact. energy: 0.243 local terms energy: -138.936753 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -19.655 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: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -411.940594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.940594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.361199 (E_RNA) where: Base-Base interactions energy: -290.386 where: short stacking energy: -113.626 Base-Backbone interact. energy: 1.734 local terms energy: -123.709122 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -615.879631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.879631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.428711 (E_RNA) where: Base-Base interactions energy: -440.707 where: short stacking energy: -173.071 Base-Backbone interact. energy: -2.691 local terms energy: -173.030300 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -39.595 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: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -586.712197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.712197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.087228 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -180.354 Base-Backbone interact. energy: 0.698 local terms energy: -155.001995 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -42.679 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: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -563.964255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.139633 (E_RNA) where: Base-Base interactions energy: -393.598 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.670 local terms energy: -169.871261 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -556.991488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.991488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.374597 (E_RNA) where: Base-Base interactions energy: -388.953 where: short stacking energy: -156.728 Base-Backbone interact. energy: -1.062 local terms energy: -167.359335 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -479.225997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.225997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.450887 (E_RNA) where: Base-Base interactions energy: -324.530 where: short stacking energy: -125.697 Base-Backbone interact. energy: 0.546 local terms energy: -155.466938 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -25.154 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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -497.385077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.385077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.385077 (E_RNA) where: Base-Base interactions energy: -345.785 where: short stacking energy: -130.946 Base-Backbone interact. energy: -1.914 local terms energy: -149.685535 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -31.887 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: 183 Temperature: 1.200000 Total energy: -461.946743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.946743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.258586 (E_RNA) where: Base-Base interactions energy: -316.457 where: short stacking energy: -130.014 Base-Backbone interact. energy: -0.046 local terms energy: -145.755600 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -27.546 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: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -430.592344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.592344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.111185 (E_RNA) where: Base-Base interactions energy: -290.692 where: short stacking energy: -118.901 Base-Backbone interact. energy: 0.124 local terms energy: -140.542679 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -406.538302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.538302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.866374 (E_RNA) where: Base-Base interactions energy: -272.121 where: short stacking energy: -113.458 Base-Backbone interact. energy: -0.903 local terms energy: -133.842301 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -389.479542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.479542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.628741 (E_RNA) where: Base-Base interactions energy: -282.326 where: short stacking energy: -118.088 Base-Backbone interact. energy: 2.369 local terms energy: -109.671802 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -619.765206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.765206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.202958 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -174.898 Base-Backbone interact. energy: -0.665 local terms energy: -189.023301 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -42.526 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: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -596.818728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.818728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.079703 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -168.053 Base-Backbone interact. energy: 0.199 local terms energy: -172.814655 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -559.827581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.827581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.260177 (E_RNA) where: Base-Base interactions energy: -391.967 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.667 local terms energy: -167.626972 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -539.677773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.677773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.768862 (E_RNA) where: Base-Base interactions energy: -375.658 where: short stacking energy: -157.144 Base-Backbone interact. energy: -1.910 local terms energy: -162.200123 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -482.477504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.477504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.151347 (E_RNA) where: Base-Base interactions energy: -326.131 where: short stacking energy: -126.828 Base-Backbone interact. energy: -0.487 local terms energy: -156.533881 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -458.597283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.597283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.862777 (E_RNA) where: Base-Base interactions energy: -313.129 where: short stacking energy: -119.238 Base-Backbone interact. energy: -1.426 local terms energy: -144.307487 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -458.121586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.121586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.352481 (E_RNA) where: Base-Base interactions energy: -311.867 where: short stacking energy: -120.824 Base-Backbone interact. energy: 0.217 local terms energy: -146.702525 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -26.118 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: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -434.176958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.176958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.253736 (E_RNA) where: Base-Base interactions energy: -307.220 where: short stacking energy: -130.987 Base-Backbone interact. energy: -0.257 local terms energy: -126.776557 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -417.021162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.021162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.231525 (E_RNA) where: Base-Base interactions energy: -277.803 where: short stacking energy: -112.078 Base-Backbone interact. energy: -0.535 local terms energy: -138.893648 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -18.523 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: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -409.766787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.766787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.317698 (E_RNA) where: Base-Base interactions energy: -268.206 where: short stacking energy: -113.708 Base-Backbone interact. energy: 0.404 local terms energy: -142.515546 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -605.282414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.282414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.537569 (E_RNA) where: Base-Base interactions energy: -414.716 where: short stacking energy: -167.435 Base-Backbone interact. energy: -1.656 local terms energy: -189.165564 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -46.649 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: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -585.771985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.771985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.943274 (E_RNA) where: Base-Base interactions energy: -390.612 where: short stacking energy: -161.858 Base-Backbone interact. energy: -1.285 local terms energy: -194.045398 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -571.602256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.602256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.750237 (E_RNA) where: Base-Base interactions energy: -405.380 where: short stacking energy: -155.297 Base-Backbone interact. energy: -2.199 local terms energy: -164.170743 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -530.468596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.468596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.850427 (E_RNA) where: Base-Base interactions energy: -371.029 where: short stacking energy: -144.884 Base-Backbone interact. energy: 0.127 local terms energy: -159.948747 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -515.953419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.953419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.279804 (E_RNA) where: Base-Base interactions energy: -352.346 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.317 local terms energy: -163.617234 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -35.175 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: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -444.733886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.733886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.978248 (E_RNA) where: Base-Base interactions energy: -288.486 where: short stacking energy: -124.064 Base-Backbone interact. energy: 0.064 local terms energy: -156.556246 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -423.316000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.316000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.499952 (E_RNA) where: Base-Base interactions energy: -311.489 where: short stacking energy: -127.930 Base-Backbone interact. energy: -0.799 local terms energy: -111.211439 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -438.234462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.234462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.420685 (E_RNA) where: Base-Base interactions energy: -290.423 where: short stacking energy: -118.041 Base-Backbone interact. energy: -2.657 local terms energy: -145.340715 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -417.562391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.562391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.718434 (E_RNA) where: Base-Base interactions energy: -283.701 where: short stacking energy: -119.841 Base-Backbone interact. energy: 2.748 local terms energy: -136.765561 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -386.089665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.089665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.360507 (E_RNA) where: Base-Base interactions energy: -267.670 where: short stacking energy: -112.483 Base-Backbone interact. energy: 0.767 local terms energy: -119.457260 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -616.486749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.486749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.760272 (E_RNA) where: Base-Base interactions energy: -425.625 where: short stacking energy: -176.271 Base-Backbone interact. energy: -3.352 local terms energy: -187.783328 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -579.695928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.695928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.137955 (E_RNA) where: Base-Base interactions energy: -407.784 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.149 local terms energy: -172.205173 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -549.785038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.785038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.832912 (E_RNA) where: Base-Base interactions energy: -377.489 where: short stacking energy: -154.595 Base-Backbone interact. energy: 0.303 local terms energy: -172.647094 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -546.371072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.371072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.642469 (E_RNA) where: Base-Base interactions energy: -384.155 where: short stacking energy: -155.167 Base-Backbone interact. energy: 0.498 local terms energy: -162.986028 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -34.121 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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -520.266351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.266351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.300799 (E_RNA) where: Base-Base interactions energy: -353.442 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.374 local terms energy: -166.484448 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -456.641340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.641340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.791786 (E_RNA) where: Base-Base interactions energy: -299.111 where: short stacking energy: -111.828 Base-Backbone interact. energy: -1.590 local terms energy: -156.090433 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -21.398 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -448.595929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.595929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.219481 (E_RNA) where: Base-Base interactions energy: -291.396 where: short stacking energy: -132.475 Base-Backbone interact. energy: 0.381 local terms energy: -158.204680 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -453.237316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.237316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.356498 (E_RNA) where: Base-Base interactions energy: -313.072 where: short stacking energy: -130.456 Base-Backbone interact. energy: 1.616 local terms energy: -141.900954 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -21.631 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: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -407.291124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.291124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.698846 (E_RNA) where: Base-Base interactions energy: -287.799 where: short stacking energy: -116.211 Base-Backbone interact. energy: -2.023 local terms energy: -117.876756 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -400.641108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.641108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.186226 (E_RNA) where: Base-Base interactions energy: -251.986 where: short stacking energy: -104.115 Base-Backbone interact. energy: -0.833 local terms energy: -148.367187 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -24.281 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: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -614.284308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.284308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.472108 (E_RNA) where: Base-Base interactions energy: -439.365 where: short stacking energy: -165.928 Base-Backbone interact. energy: 1.900 local terms energy: -177.007109 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -43.675 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -548.127760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.127760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.212529 (E_RNA) where: Base-Base interactions energy: -374.102 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.397 local terms energy: -173.713835 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -547.533460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.533460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.753876 (E_RNA) where: Base-Base interactions energy: -391.195 where: short stacking energy: -144.754 Base-Backbone interact. energy: 0.389 local terms energy: -156.948348 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -34.192 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -544.261924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.261924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.817135 (E_RNA) where: Base-Base interactions energy: -368.169 where: short stacking energy: -149.615 Base-Backbone interact. energy: 0.400 local terms energy: -177.048693 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -503.284060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.284060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.883053 (E_RNA) where: Base-Base interactions energy: -338.330 where: short stacking energy: -137.451 Base-Backbone interact. energy: -1.564 local terms energy: -163.988634 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -27.929 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: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -455.013318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.013318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.804448 (E_RNA) where: Base-Base interactions energy: -330.894 where: short stacking energy: -130.504 Base-Backbone interact. energy: -0.594 local terms energy: -124.316739 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -29.739 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: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -454.899464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.899464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.189351 (E_RNA) where: Base-Base interactions energy: -302.249 where: short stacking energy: -130.595 Base-Backbone interact. energy: 0.677 local terms energy: -153.616830 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -450.896590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.896590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.200603 (E_RNA) where: Base-Base interactions energy: -310.208 where: short stacking energy: -120.636 Base-Backbone interact. energy: 0.644 local terms energy: -141.636727 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -25.115 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: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -404.904531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.904531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.483923 (E_RNA) where: Base-Base interactions energy: -281.978 where: short stacking energy: -108.242 Base-Backbone interact. energy: -0.203 local terms energy: -123.302733 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -405.493522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.493522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.938660 (E_RNA) where: Base-Base interactions energy: -273.873 where: short stacking energy: -108.937 Base-Backbone interact. energy: -1.094 local terms energy: -130.970943 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -623.890163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.890163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.955723 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.807 local terms energy: -189.055212 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -47.353 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -549.634870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.634870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.760112 (E_RNA) where: Base-Base interactions energy: -383.140 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.250 local terms energy: -166.370440 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -558.147322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.147322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.241050 (E_RNA) where: Base-Base interactions energy: -388.911 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.760 local terms energy: -168.569827 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -550.432709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.432709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.546754 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -147.140 Base-Backbone interact. energy: -0.840 local terms energy: -174.007503 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -37.777 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: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -527.918784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.918784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.168742 (E_RNA) where: Base-Base interactions energy: -373.756 where: short stacking energy: -148.083 Base-Backbone interact. energy: 2.073 local terms energy: -156.485764 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -460.142414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.142414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.317331 (E_RNA) where: Base-Base interactions energy: -311.375 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.649 local terms energy: -148.293685 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -460.825630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.825630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.055828 (E_RNA) where: Base-Base interactions energy: -309.356 where: short stacking energy: -132.422 Base-Backbone interact. energy: -1.619 local terms energy: -150.080917 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -455.718776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.718776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.867147 (E_RNA) where: Base-Base interactions energy: -309.352 where: short stacking energy: -118.102 Base-Backbone interact. energy: 0.639 local terms energy: -147.153639 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -28.140 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: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -414.721583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.721583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.952876 (E_RNA) where: Base-Base interactions energy: -281.936 where: short stacking energy: -117.468 Base-Backbone interact. energy: 0.867 local terms energy: -133.883117 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -23.594 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: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -396.230370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.230370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.236303 (E_RNA) where: Base-Base interactions energy: -276.825 where: short stacking energy: -92.594 Base-Backbone interact. energy: -0.962 local terms energy: -118.448518 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -618.875191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.875191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.315318 (E_RNA) where: Base-Base interactions energy: -429.214 where: short stacking energy: -164.603 Base-Backbone interact. energy: -2.120 local terms energy: -187.981481 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -45.659 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: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -581.026066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.026066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.244154 (E_RNA) where: Base-Base interactions energy: -409.562 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.159 local terms energy: -171.522206 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -35.638 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: 189 Temperature: 1.000000 Total energy: -557.944166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.944166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.443605 (E_RNA) where: Base-Base interactions energy: -386.041 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.323 local terms energy: -172.079876 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -548.242171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.242171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.279884 (E_RNA) where: Base-Base interactions energy: -371.007 where: short stacking energy: -153.469 Base-Backbone interact. energy: -1.698 local terms energy: -175.574379 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -529.980534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.980534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.030588 (E_RNA) where: Base-Base interactions energy: -380.503 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.845 local terms energy: -148.682533 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -32.174 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: 189 Temperature: 1.150000 Total energy: -465.910576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.910576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.084190 (E_RNA) where: Base-Base interactions energy: -321.359 where: short stacking energy: -125.606 Base-Backbone interact. energy: 0.722 local terms energy: -145.447300 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -26.490 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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -449.589535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.589535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.917836 (E_RNA) where: Base-Base interactions energy: -301.950 where: short stacking energy: -129.920 Base-Backbone interact. energy: -0.951 local terms energy: -147.016544 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -438.441246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.441246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.316898 (E_RNA) where: Base-Base interactions energy: -287.774 where: short stacking energy: -126.834 Base-Backbone interact. energy: -1.133 local terms energy: -150.410130 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -442.008393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.008393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.472768 (E_RNA) where: Base-Base interactions energy: -292.885 where: short stacking energy: -120.657 Base-Backbone interact. energy: -0.124 local terms energy: -149.463622 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -24.843 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: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -440.010444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.010444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.439322 (E_RNA) where: Base-Base interactions energy: -303.647 where: short stacking energy: -124.895 Base-Backbone interact. energy: -0.356 local terms energy: -137.436702 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -616.925300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.925300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.076266 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -151.643 Base-Backbone interact. energy: 0.535 local terms energy: -190.184458 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 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: -565.778614 (E_RNA) where: Base-Base interactions energy: -388.963 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.807 local terms energy: -176.008341 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -43.220 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: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -569.155934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.155934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.255191 (E_RNA) where: Base-Base interactions energy: -407.144 where: short stacking energy: -161.343 Base-Backbone interact. energy: -1.494 local terms energy: -160.617090 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -559.881740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.881740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.253665 (E_RNA) where: Base-Base interactions energy: -375.656 where: short stacking energy: -158.843 Base-Backbone interact. energy: 1.107 local terms energy: -185.704438 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -523.770123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.770123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.229021 (E_RNA) where: Base-Base interactions energy: -367.845 where: short stacking energy: -146.515 Base-Backbone interact. energy: -0.305 local terms energy: -156.079342 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -472.074365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.074365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.437462 (E_RNA) where: Base-Base interactions energy: -302.726 where: short stacking energy: -122.464 Base-Backbone interact. energy: -0.941 local terms energy: -168.769791 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -449.078006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.078006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.307684 (E_RNA) where: Base-Base interactions energy: -310.235 where: short stacking energy: -113.918 Base-Backbone interact. energy: -1.232 local terms energy: -137.841040 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -27.006 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: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -461.513893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.513893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.673170 (E_RNA) where: Base-Base interactions energy: -305.524 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.860 local terms energy: -155.288965 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -423.326625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.326625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.418503 (E_RNA) where: Base-Base interactions energy: -291.648 where: short stacking energy: -117.682 Base-Backbone interact. energy: -1.328 local terms energy: -130.442430 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -25.999 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: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -410.345872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.345872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.299661 (E_RNA) where: Base-Base interactions energy: -276.399 where: short stacking energy: -110.107 Base-Backbone interact. energy: -0.649 local terms energy: -134.251340 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -610.985797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.985797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.115097 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -173.818 Base-Backbone interact. energy: -4.225 local terms energy: -182.150901 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -46.290 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: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -573.947727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.947727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131262 (E_RNA) where: Base-Base interactions energy: -392.775 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.037 local terms energy: -181.318986 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -572.836729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.836729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.083668 (E_RNA) where: Base-Base interactions energy: -396.500 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.038 local terms energy: -176.544850 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -543.588403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.588403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.865954 (E_RNA) where: Base-Base interactions energy: -384.449 where: short stacking energy: -159.705 Base-Backbone interact. energy: -1.014 local terms energy: -158.403196 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -539.615977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.615977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.764936 (E_RNA) where: Base-Base interactions energy: -368.830 where: short stacking energy: -144.587 Base-Backbone interact. energy: -1.606 local terms energy: -169.329658 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -42.017 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: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -437.273597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.273597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.644108 (E_RNA) where: Base-Base interactions energy: -301.261 where: short stacking energy: -115.922 Base-Backbone interact. energy: -1.801 local terms energy: -134.581813 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -439.406128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.406128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.678948 (E_RNA) where: Base-Base interactions energy: -289.067 where: short stacking energy: -119.778 Base-Backbone interact. energy: -0.377 local terms energy: -150.235692 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -419.651672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.651672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.376183 (E_RNA) where: Base-Base interactions energy: -280.761 where: short stacking energy: -126.366 Base-Backbone interact. energy: -1.693 local terms energy: -137.922099 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -415.676029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.676029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.876977 (E_RNA) where: Base-Base interactions energy: -278.925 where: short stacking energy: -117.503 Base-Backbone interact. energy: 0.379 local terms energy: -137.331071 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -411.257072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.257072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.691532 (E_RNA) where: Base-Base interactions energy: -279.957 where: short stacking energy: -112.829 Base-Backbone interact. energy: -1.363 local terms energy: -130.371438 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -24.275 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: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -623.070927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.070927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.441577 (E_RNA) where: Base-Base interactions energy: -445.706 where: short stacking energy: -171.107 Base-Backbone interact. energy: -1.713 local terms energy: -176.023053 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -577.270156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.270156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.528320 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -182.275 Base-Backbone interact. energy: 3.208 local terms energy: -177.460588 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -37.906 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: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -559.314581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.314581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.413770 (E_RNA) where: Base-Base interactions energy: -398.331 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.438 local terms energy: -160.644965 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -545.704860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.704860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.902901 (E_RNA) where: Base-Base interactions energy: -373.976 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.507 local terms energy: -171.419797 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -40.212 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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -534.558618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.558618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.644750 (E_RNA) where: Base-Base interactions energy: -367.055 where: short stacking energy: -146.379 Base-Backbone interact. energy: -1.334 local terms energy: -166.255924 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -37.396 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: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -445.712535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.712535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.031095 (E_RNA) where: Base-Base interactions energy: -310.569 where: short stacking energy: -129.324 Base-Backbone interact. energy: -1.015 local terms energy: -134.446831 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -430.222656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.222656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.282780 (E_RNA) where: Base-Base interactions energy: -297.633 where: short stacking energy: -120.856 Base-Backbone interact. energy: -1.505 local terms energy: -132.144359 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -428.905770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.905770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.053117 (E_RNA) where: Base-Base interactions energy: -302.729 where: short stacking energy: -128.911 Base-Backbone interact. energy: 0.145 local terms energy: -126.468896 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -26.503 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: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -402.540239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.540239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.737295 (E_RNA) where: Base-Base interactions energy: -277.173 where: short stacking energy: -111.020 Base-Backbone interact. energy: 1.131 local terms energy: -127.695551 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -401.662879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.662879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.511910 (E_RNA) where: Base-Base interactions energy: -263.396 where: short stacking energy: -108.789 Base-Backbone interact. energy: 1.469 local terms energy: -140.585129 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -619.425695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.425695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.957369 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -165.338 Base-Backbone interact. energy: -3.299 local terms energy: -179.147230 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -558.783715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.783715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.102255 (E_RNA) where: Base-Base interactions energy: -394.927 where: short stacking energy: -167.305 Base-Backbone interact. energy: 2.445 local terms energy: -166.620401 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -36.968 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -554.247522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.247522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.355515 (E_RNA) where: Base-Base interactions energy: -386.189 where: short stacking energy: -166.622 Base-Backbone interact. energy: 1.390 local terms energy: -169.556545 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -556.370457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.370457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.958375 (E_RNA) where: Base-Base interactions energy: -377.763 where: short stacking energy: -157.088 Base-Backbone interact. energy: -1.910 local terms energy: -177.285279 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -526.784036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.784036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.816122 (E_RNA) where: Base-Base interactions energy: -367.949 where: short stacking energy: -148.836 Base-Backbone interact. energy: -1.543 local terms energy: -157.324321 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -442.347096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.347096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.765234 (E_RNA) where: Base-Base interactions energy: -297.529 where: short stacking energy: -124.954 Base-Backbone interact. energy: -0.262 local terms energy: -144.973840 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -34.288 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: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -437.387121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.387121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.665042 (E_RNA) where: Base-Base interactions energy: -300.504 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.696 local terms energy: -136.464498 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -419.333662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.333662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.417525 (E_RNA) where: Base-Base interactions energy: -278.874 where: short stacking energy: -119.601 Base-Backbone interact. energy: -2.004 local terms energy: -138.539894 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -417.869732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.869732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.049587 (E_RNA) where: Base-Base interactions energy: -295.297 where: short stacking energy: -115.749 Base-Backbone interact. energy: -1.065 local terms energy: -121.687090 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -24.721 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: 193 Temperature: 1.350000 Total energy: -409.577551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.577551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.641960 (E_RNA) where: Base-Base interactions energy: -284.815 where: short stacking energy: -127.100 Base-Backbone interact. energy: -0.300 local terms energy: -124.526263 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -24.106 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: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -613.768591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.768591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.980469 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -168.937 Base-Backbone interact. energy: -2.687 local terms energy: -189.848441 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -45.792 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -562.203313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.203313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.351367 (E_RNA) where: Base-Base interactions energy: -378.534 where: short stacking energy: -159.413 Base-Backbone interact. energy: -1.756 local terms energy: -182.061752 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -45.604 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: 194 Temperature: 1.000000 Total energy: -540.141109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.141109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.316596 (E_RNA) where: Base-Base interactions energy: -368.019 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.201 local terms energy: -172.096170 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -541.882847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.882847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.765746 (E_RNA) where: Base-Base interactions energy: -373.195 where: short stacking energy: -154.031 Base-Backbone interact. energy: -1.181 local terms energy: -168.389566 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -529.966069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.966069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.986310 (E_RNA) where: Base-Base interactions energy: -357.726 where: short stacking energy: -162.465 Base-Backbone interact. energy: -1.640 local terms energy: -170.620567 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -37.844 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: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -448.739042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.739042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.074793 (E_RNA) where: Base-Base interactions energy: -293.988 where: short stacking energy: -127.246 Base-Backbone interact. energy: -0.353 local terms energy: -154.733972 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -17.991 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: 194 Temperature: 1.200000 Total energy: -452.528503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.528503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.025459 (E_RNA) where: Base-Base interactions energy: -301.106 where: short stacking energy: -122.309 Base-Backbone interact. energy: 0.187 local terms energy: -152.106653 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -423.207341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.207341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.570594 (E_RNA) where: Base-Base interactions energy: -289.063 where: short stacking energy: -115.393 Base-Backbone interact. energy: -0.734 local terms energy: -133.773837 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -25.900 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -428.049661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.049661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.151932 (E_RNA) where: Base-Base interactions energy: -293.645 where: short stacking energy: -121.609 Base-Backbone interact. energy: -2.019 local terms energy: -132.488405 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -23.014 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: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -388.487232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.487232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.098822 (E_RNA) where: Base-Base interactions energy: -264.743 where: short stacking energy: -114.405 Base-Backbone interact. energy: -0.889 local terms energy: -123.466871 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -19.294 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: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -621.242144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.242144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.765153 (E_RNA) where: Base-Base interactions energy: -438.950 where: short stacking energy: -169.793 Base-Backbone interact. energy: -2.327 local terms energy: -180.487731 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -46.928 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: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -564.840671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.026690 (E_RNA) where: Base-Base interactions energy: -389.976 where: short stacking energy: -145.864 Base-Backbone interact. energy: 0.640 local terms energy: -175.690544 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -555.147450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.147450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.177191 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -166.684 Base-Backbone interact. energy: 1.801 local terms energy: -164.236688 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -558.135967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.135967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.491554 (E_RNA) where: Base-Base interactions energy: -390.917 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.443 local terms energy: -167.131599 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -35.956 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -541.472922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.472922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.536525 (E_RNA) where: Base-Base interactions energy: -368.052 where: short stacking energy: -160.027 Base-Backbone interact. energy: 0.336 local terms energy: -173.821111 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -468.541506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.541506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.688449 (E_RNA) where: Base-Base interactions energy: -316.125 where: short stacking energy: -132.285 Base-Backbone interact. energy: -1.411 local terms energy: -151.151865 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -29.297 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: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -418.325893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.325893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.743479 (E_RNA) where: Base-Base interactions energy: -283.648 where: short stacking energy: -109.930 Base-Backbone interact. energy: 0.706 local terms energy: -135.801591 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -445.861391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.861391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.077576 (E_RNA) where: Base-Base interactions energy: -305.307 where: short stacking energy: -114.746 Base-Backbone interact. energy: -1.742 local terms energy: -139.028783 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -418.289053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.289053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.877131 (E_RNA) where: Base-Base interactions energy: -283.127 where: short stacking energy: -118.113 Base-Backbone interact. energy: -1.069 local terms energy: -134.681461 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -388.587283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.587283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.172942 (E_RNA) where: Base-Base interactions energy: -252.349 where: short stacking energy: -96.330 Base-Backbone interact. energy: -1.351 local terms energy: -135.472625 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -14.902 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: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -608.279982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.279982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.542921 (E_RNA) where: Base-Base interactions energy: -429.108 where: short stacking energy: -161.788 Base-Backbone interact. energy: -2.072 local terms energy: -177.363413 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -574.640034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.640034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673223 (E_RNA) where: Base-Base interactions energy: -407.570 where: short stacking energy: -166.471 Base-Backbone interact. energy: -1.191 local terms energy: -165.912196 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -555.860083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.860083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.060723 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -150.490 Base-Backbone interact. energy: 0.628 local terms energy: -162.070494 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -40.069 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: 196 Temperature: 1.050000 Total energy: -538.778916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.778916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.364561 (E_RNA) where: Base-Base interactions energy: -373.565 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.725 local terms energy: -165.074545 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -38.491 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: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -485.198357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.198357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.370932 (E_RNA) where: Base-Base interactions energy: -328.092 where: short stacking energy: -147.695 Base-Backbone interact. energy: -3.113 local terms energy: -154.166111 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -499.904815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.904815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.078973 (E_RNA) where: Base-Base interactions energy: -357.247 where: short stacking energy: -160.303 Base-Backbone interact. energy: 0.129 local terms energy: -142.961416 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -33.653 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: 196 Temperature: 1.200000 Total energy: -474.422179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.422179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.082066 (E_RNA) where: Base-Base interactions energy: -328.425 where: short stacking energy: -122.977 Base-Backbone interact. energy: -1.937 local terms energy: -144.720545 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -405.980643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.980643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.641668 (E_RNA) where: Base-Base interactions energy: -269.460 where: short stacking energy: -109.419 Base-Backbone interact. energy: -0.568 local terms energy: -136.614210 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -416.089438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.089438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.315657 (E_RNA) where: Base-Base interactions energy: -268.051 where: short stacking energy: -113.757 Base-Backbone interact. energy: -1.297 local terms energy: -146.967736 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -431.409027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.409027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.674685 (E_RNA) where: Base-Base interactions energy: -298.765 where: short stacking energy: -111.379 Base-Backbone interact. energy: -0.356 local terms energy: -132.554501 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -16.035 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: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -618.540877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.540877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.669361 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -169.608 Base-Backbone interact. energy: -3.489 local terms energy: -181.634207 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -47.961 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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -574.287680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.287680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.540390 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -171.613 Base-Backbone interact. energy: 3.167 local terms energy: -177.900772 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -40.171 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: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -554.715594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.715594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.025890 (E_RNA) where: Base-Base interactions energy: -393.817 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.904 local terms energy: -160.305030 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -37.743 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -526.527698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.527698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.077946 (E_RNA) where: Base-Base interactions energy: -363.763 where: short stacking energy: -152.851 Base-Backbone interact. energy: -1.689 local terms energy: -161.625538 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -480.973196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.973196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.315291 (E_RNA) where: Base-Base interactions energy: -340.186 where: short stacking energy: -133.719 Base-Backbone interact. energy: 0.911 local terms energy: -142.040172 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -508.709618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.709618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.939221 (E_RNA) where: Base-Base interactions energy: -346.795 where: short stacking energy: -154.014 Base-Backbone interact. energy: 0.653 local terms energy: -162.797631 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -444.571496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.571496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.875320 (E_RNA) where: Base-Base interactions energy: -291.230 where: short stacking energy: -118.898 Base-Backbone interact. energy: -1.723 local terms energy: -151.922229 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -451.284267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.284267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.627566 (E_RNA) where: Base-Base interactions energy: -310.493 where: short stacking energy: -126.231 Base-Backbone interact. energy: 0.043 local terms energy: -141.177795 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -28.823 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: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -402.602280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.602280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.862487 (E_RNA) where: Base-Base interactions energy: -279.638 where: short stacking energy: -112.558 Base-Backbone interact. energy: 7.645 local terms energy: -130.869792 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -398.584644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.584644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.724081 (E_RNA) where: Base-Base interactions energy: -261.888 where: short stacking energy: -112.351 Base-Backbone interact. energy: -0.522 local terms energy: -136.314388 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -605.981514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.981514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.023345 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.504 local terms energy: -170.410429 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -41.355 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: 198 Temperature: 0.950000 Total energy: -576.950825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460000 (E_RNA) where: Base-Base interactions energy: -405.323 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.611 local terms energy: -171.525798 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -563.019967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.019967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.825917 (E_RNA) where: Base-Base interactions energy: -385.176 where: short stacking energy: -152.375 Base-Backbone interact. energy: -1.046 local terms energy: -177.603982 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -566.422055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.422055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.507519 (E_RNA) where: Base-Base interactions energy: -407.462 where: short stacking energy: -165.224 Base-Backbone interact. energy: 3.703 local terms energy: -162.749094 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -527.916393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.916393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.144357 (E_RNA) where: Base-Base interactions energy: -363.501 where: short stacking energy: -142.674 Base-Backbone interact. energy: -1.137 local terms energy: -163.505578 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -39.467 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -474.505969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.505969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.571926 (E_RNA) where: Base-Base interactions energy: -317.695 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.964 local terms energy: -155.912376 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -462.566447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.566447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.764019 (E_RNA) where: Base-Base interactions energy: -323.678 where: short stacking energy: -134.503 Base-Backbone interact. energy: -0.205 local terms energy: -138.881113 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -30.325 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -459.316217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.316217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.530595 (E_RNA) where: Base-Base interactions energy: -308.644 where: short stacking energy: -121.143 Base-Backbone interact. energy: -1.409 local terms energy: -149.478206 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -21.685 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: 198 Temperature: 1.300000 Total energy: -427.504237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.504237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.061263 (E_RNA) where: Base-Base interactions energy: -303.275 where: short stacking energy: -112.653 Base-Backbone interact. energy: -0.037 local terms energy: -124.749419 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -403.782806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.782806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.132525 (E_RNA) where: Base-Base interactions energy: -284.055 where: short stacking energy: -99.496 Base-Backbone interact. energy: -0.171 local terms energy: -119.906384 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -13.268 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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -604.170756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.170756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.306390 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -160.496 Base-Backbone interact. energy: -1.192 local terms energy: -161.471809 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -566.730618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.730618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.151351 (E_RNA) where: Base-Base interactions energy: -400.219 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.014 local terms energy: -166.918378 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -36.457 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: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -538.786841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.786841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.941346 (E_RNA) where: Base-Base interactions energy: -363.032 where: short stacking energy: -152.803 Base-Backbone interact. energy: -1.418 local terms energy: -174.491387 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -576.919136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.354362 (E_RNA) where: Base-Base interactions energy: -403.742 where: short stacking energy: -160.217 Base-Backbone interact. energy: -2.003 local terms energy: -171.609363 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -41.826 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: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -508.336723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.336723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.546703 (E_RNA) where: Base-Base interactions energy: -350.659 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.360 local terms energy: -157.527458 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -485.832331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.832331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.893524 (E_RNA) where: Base-Base interactions energy: -332.817 where: short stacking energy: -127.138 Base-Backbone interact. energy: -0.214 local terms energy: -152.862370 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -27.157 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: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -456.450061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.450061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.819377 (E_RNA) where: Base-Base interactions energy: -312.679 where: short stacking energy: -127.554 Base-Backbone interact. energy: 0.828 local terms energy: -144.968567 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -423.980681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.980681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.272867 (E_RNA) where: Base-Base interactions energy: -278.732 where: short stacking energy: -121.590 Base-Backbone interact. energy: -0.245 local terms energy: -145.295428 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -24.180 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: 199 Temperature: 1.300000 Total energy: -396.878628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.878628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.230433 (E_RNA) where: Base-Base interactions energy: -256.342 where: short stacking energy: -97.436 Base-Backbone interact. energy: -1.305 local terms energy: -139.583329 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -386.569616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.569616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.807079 (E_RNA) where: Base-Base interactions energy: -258.383 where: short stacking energy: -97.992 Base-Backbone interact. energy: -2.689 local terms energy: -125.735167 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -601.779269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.779269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.285578 (E_RNA) where: Base-Base interactions energy: -423.642 where: short stacking energy: -167.448 Base-Backbone interact. energy: 0.055 local terms energy: -178.698052 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -44.830 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: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -542.020121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.020121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.152900 (E_RNA) where: Base-Base interactions energy: -368.022 where: short stacking energy: -152.732 Base-Backbone interact. energy: -1.604 local terms energy: -172.527022 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -559.090288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.090288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.192903 (E_RNA) where: Base-Base interactions energy: -387.261 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.886 local terms energy: -171.045281 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -39.368 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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -518.577648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.577648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.717619 (E_RNA) where: Base-Base interactions energy: -355.491 where: short stacking energy: -152.365 Base-Backbone interact. energy: -1.270 local terms energy: -161.956503 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -490.005988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.005988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.245370 (E_RNA) where: Base-Base interactions energy: -339.907 where: short stacking energy: -144.533 Base-Backbone interact. energy: -1.143 local terms energy: -149.195662 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -497.650176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.650176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.884897 (E_RNA) where: Base-Base interactions energy: -337.055 where: short stacking energy: -135.742 Base-Backbone interact. energy: 0.498 local terms energy: -161.327565 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -455.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.585054 (E_RNA) where: Base-Base interactions energy: -316.142 where: short stacking energy: -122.065 Base-Backbone interact. energy: 0.004 local terms energy: -139.447282 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -461.661354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.661354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.764101 (E_RNA) where: Base-Base interactions energy: -342.735 where: short stacking energy: -134.685 Base-Backbone interact. energy: 0.449 local terms energy: -119.478516 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -382.149947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.149947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.359020 (E_RNA) where: Base-Base interactions energy: -254.259 where: short stacking energy: -94.014 Base-Backbone interact. energy: 2.215 local terms energy: -134.314591 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -401.823625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.823625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.681915 (E_RNA) where: Base-Base interactions energy: -258.227 where: short stacking energy: -105.079 Base-Backbone interact. energy: -1.079 local terms energy: -143.376407 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -21.995 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: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -616.013069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.013069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.441075 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -168.680 Base-Backbone interact. energy: -2.192 local terms energy: -187.724517 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -578.744370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.744370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.914689 (E_RNA) where: Base-Base interactions energy: -398.375 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.921 local terms energy: -179.619239 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -566.970251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.970251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.081380 (E_RNA) where: Base-Base interactions energy: -396.162 where: short stacking energy: -170.554 Base-Backbone interact. energy: 1.146 local terms energy: -172.065847 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -546.480332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.480332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780213 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.450 local terms energy: -166.826847 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -521.801249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.801249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.162032 (E_RNA) where: Base-Base interactions energy: -359.676 where: short stacking energy: -153.467 Base-Backbone interact. energy: -3.334 local terms energy: -159.152405 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -39.224 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -478.489902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.489902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.660639 (E_RNA) where: Base-Base interactions energy: -324.433 where: short stacking energy: -127.934 Base-Backbone interact. energy: -0.619 local terms energy: -153.608665 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -26.760 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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -470.936735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.936735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.206491 (E_RNA) where: Base-Base interactions energy: -320.247 where: short stacking energy: -138.037 Base-Backbone interact. energy: 1.930 local terms energy: -152.889457 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -403.621307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.621307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.791350 (E_RNA) where: Base-Base interactions energy: -273.498 where: short stacking energy: -114.736 Base-Backbone interact. energy: 2.372 local terms energy: -132.665132 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -17.290 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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -436.424788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.424788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.829929 (E_RNA) where: Base-Base interactions energy: -305.133 where: short stacking energy: -129.084 Base-Backbone interact. energy: 1.357 local terms energy: -133.054251 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -26.862 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: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -395.561543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.561543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.428024 (E_RNA) where: Base-Base interactions energy: -265.295 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.236 local terms energy: -130.897632 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -617.879073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.879073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.009523 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -162.701 Base-Backbone interact. energy: -3.408 local terms energy: -194.153770 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -42.541 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: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -587.649776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.649776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.749410 (E_RNA) where: Base-Base interactions energy: -403.146 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.452 local terms energy: -184.151612 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -569.266590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.266590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.497260 (E_RNA) where: Base-Base interactions energy: -385.454 where: short stacking energy: -161.562 Base-Backbone interact. energy: 0.361 local terms energy: -184.404410 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -539.172836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.172836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.225668 (E_RNA) where: Base-Base interactions energy: -367.137 where: short stacking energy: -149.383 Base-Backbone interact. energy: 0.895 local terms energy: -172.983339 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -490.811586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.811586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.959241 (E_RNA) where: Base-Base interactions energy: -331.319 where: short stacking energy: -132.068 Base-Backbone interact. energy: -0.605 local terms energy: -159.035715 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -485.389658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.389658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.693975 (E_RNA) where: Base-Base interactions energy: -335.310 where: short stacking energy: -120.658 Base-Backbone interact. energy: 0.241 local terms energy: -150.624985 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -436.194409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.194409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.653635 (E_RNA) where: Base-Base interactions energy: -288.275 where: short stacking energy: -123.408 Base-Backbone interact. energy: -1.485 local terms energy: -146.893495 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -25.260 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: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -453.723834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.723834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.900573 (E_RNA) where: Base-Base interactions energy: -302.018 where: short stacking energy: -110.631 Base-Backbone interact. energy: -0.928 local terms energy: -150.954710 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -456.321275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.321275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.592439 (E_RNA) where: Base-Base interactions energy: -316.594 where: short stacking energy: -116.256 Base-Backbone interact. energy: 1.886 local terms energy: -141.884845 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -413.467403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.467403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.610031 (E_RNA) where: Base-Base interactions energy: -290.757 where: short stacking energy: -122.158 Base-Backbone interact. energy: -1.208 local terms energy: -121.644422 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -30.426 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: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -616.524221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.524221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.012435 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -161.765 Base-Backbone interact. energy: -2.035 local terms energy: -186.708378 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -47.134 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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -573.121777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.121777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.340300 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -161.590 Base-Backbone interact. energy: 1.398 local terms energy: -178.910915 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -555.024162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.254705 (E_RNA) where: Base-Base interactions energy: -382.626 where: short stacking energy: -144.424 Base-Backbone interact. energy: -1.094 local terms energy: -171.535330 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -536.213944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.213944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.772707 (E_RNA) where: Base-Base interactions energy: -360.380 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.768 local terms energy: -175.624637 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -493.968356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.968356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.159845 (E_RNA) where: Base-Base interactions energy: -343.644 where: short stacking energy: -129.798 Base-Backbone interact. energy: -0.746 local terms energy: -149.770357 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -501.417724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.417724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.487717 (E_RNA) where: Base-Base interactions energy: -355.822 where: short stacking energy: -140.226 Base-Backbone interact. energy: -0.407 local terms energy: -145.257920 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -432.356574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.356574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.520821 (E_RNA) where: Base-Base interactions energy: -305.967 where: short stacking energy: -120.075 Base-Backbone interact. energy: -1.572 local terms energy: -124.982446 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -23.468 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: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -456.764927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.764927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.791152 (E_RNA) where: Base-Base interactions energy: -325.731 where: short stacking energy: -121.008 Base-Backbone interact. energy: -0.254 local terms energy: -130.806234 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -27.238 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: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -422.249922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.249922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.289389 (E_RNA) where: Base-Base interactions energy: -286.378 where: short stacking energy: -127.159 Base-Backbone interact. energy: -2.244 local terms energy: -133.667762 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -26.941 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: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -396.281228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.281228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.653796 (E_RNA) where: Base-Base interactions energy: -278.076 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.068 local terms energy: -118.509992 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -25.854 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -595.297926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.297926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.601312 (E_RNA) where: Base-Base interactions energy: -408.693 where: short stacking energy: -164.702 Base-Backbone interact. energy: 0.253 local terms energy: -187.161169 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -601.954292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.954292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.234662 (E_RNA) where: Base-Base interactions energy: -413.913 where: short stacking energy: -156.103 Base-Backbone interact. energy: -3.891 local terms energy: -184.430304 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -549.238954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.238954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.687557 (E_RNA) where: Base-Base interactions energy: -376.214 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.105 local terms energy: -173.369017 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -552.592812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.592812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.982847 (E_RNA) where: Base-Base interactions energy: -387.407 where: short stacking energy: -158.298 Base-Backbone interact. energy: 0.297 local terms energy: -165.873408 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -42.700 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: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -522.901687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.901687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.390984 (E_RNA) where: Base-Base interactions energy: -368.900 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.481 local terms energy: -154.010873 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -36.898 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: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -507.150462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.150462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.989174 (E_RNA) where: Base-Base interactions energy: -355.537 where: short stacking energy: -141.143 Base-Backbone interact. energy: -0.270 local terms energy: -152.181224 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -458.812754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.812754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.169326 (E_RNA) where: Base-Base interactions energy: -324.779 where: short stacking energy: -131.247 Base-Backbone interact. energy: -0.000 local terms energy: -134.389884 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -22.914 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: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -402.085355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.085355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.408061 (E_RNA) where: Base-Base interactions energy: -268.950 where: short stacking energy: -119.877 Base-Backbone interact. energy: 0.435 local terms energy: -133.893164 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -19.275 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: 204 Temperature: 1.300000 Total energy: -423.825568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.825568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.901769 (E_RNA) where: Base-Base interactions energy: -283.956 where: short stacking energy: -117.725 Base-Backbone interact. energy: -1.777 local terms energy: -138.167983 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -28.583 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: 204 Temperature: 1.350000 Total energy: -415.057605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.057605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.237797 (E_RNA) where: Base-Base interactions energy: -273.587 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.915 local terms energy: -140.735194 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -594.130043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.130043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135521 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -171.088 Base-Backbone interact. energy: -1.219 local terms energy: -181.025474 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -597.380578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.679074 (E_RNA) where: Base-Base interactions energy: -425.899 where: short stacking energy: -151.639 Base-Backbone interact. energy: 4.229 local terms energy: -176.008920 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -38.036 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: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -563.672799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.672799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.188345 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.708 local terms energy: -155.497725 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -550.434194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.434194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.581656 (E_RNA) where: Base-Base interactions energy: -371.502 where: short stacking energy: -147.571 Base-Backbone interact. energy: -0.070 local terms energy: -179.010322 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -510.532298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.532298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.659555 (E_RNA) where: Base-Base interactions energy: -361.962 where: short stacking energy: -149.761 Base-Backbone interact. energy: -1.440 local terms energy: -147.257043 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -495.044774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.044774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.289276 (E_RNA) where: Base-Base interactions energy: -331.772 where: short stacking energy: -134.377 Base-Backbone interact. energy: 0.179 local terms energy: -163.696108 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -36.229 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: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -441.881697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.881697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.544865 (E_RNA) where: Base-Base interactions energy: -285.002 where: short stacking energy: -116.369 Base-Backbone interact. energy: -1.514 local terms energy: -156.028906 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -432.613462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.613462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.655008 (E_RNA) where: Base-Base interactions energy: -293.066 where: short stacking energy: -120.297 Base-Backbone interact. energy: -1.262 local terms energy: -138.327719 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -21.661 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: 205 Temperature: 1.300000 Total energy: -397.737079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.737079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.980726 (E_RNA) where: Base-Base interactions energy: -254.143 where: short stacking energy: -111.927 Base-Backbone interact. energy: -0.594 local terms energy: -143.243203 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -411.456688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.456688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.632405 (E_RNA) where: Base-Base interactions energy: -267.971 where: short stacking energy: -116.024 Base-Backbone interact. energy: -0.378 local terms energy: -143.283822 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -28.275 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: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -619.736341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.736341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.139832 (E_RNA) where: Base-Base interactions energy: -436.446 where: short stacking energy: -165.305 Base-Backbone interact. energy: -3.222 local terms energy: -180.471360 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -585.052812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.052812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.202098 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.557 local terms energy: -187.131202 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -562.086694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.086694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.244271 (E_RNA) where: Base-Base interactions energy: -391.325 where: short stacking energy: -161.124 Base-Backbone interact. energy: 1.089 local terms energy: -172.008249 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -536.182557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.182557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.407886 (E_RNA) where: Base-Base interactions energy: -385.354 where: short stacking energy: -160.047 Base-Backbone interact. energy: 2.619 local terms energy: -153.673077 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -34.916 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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -505.571145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.571145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.740260 (E_RNA) where: Base-Base interactions energy: -348.850 where: short stacking energy: -144.432 Base-Backbone interact. energy: -0.854 local terms energy: -156.036468 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -500.135203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.135203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.513315 (E_RNA) where: Base-Base interactions energy: -356.336 where: short stacking energy: -147.307 Base-Backbone interact. energy: 0.992 local terms energy: -145.169185 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -31.912 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: 206 Temperature: 1.200000 Total energy: -451.212338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.212338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.418392 (E_RNA) where: Base-Base interactions energy: -307.865 where: short stacking energy: -115.832 Base-Backbone interact. energy: 2.170 local terms energy: -145.723675 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -27.103 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: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -420.167904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.167904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.253963 (E_RNA) where: Base-Base interactions energy: -291.938 where: short stacking energy: -111.402 Base-Backbone interact. energy: -2.842 local terms energy: -125.474740 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -16.693 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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -421.786101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.786101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.009874 (E_RNA) where: Base-Base interactions energy: -279.146 where: short stacking energy: -119.316 Base-Backbone interact. energy: 3.594 local terms energy: -146.457227 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -31.367 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: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -410.506408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.506408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.934169 (E_RNA) where: Base-Base interactions energy: -291.861 where: short stacking energy: -106.852 Base-Backbone interact. energy: -1.019 local terms energy: -118.053815 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -620.549959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.549959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.827182 (E_RNA) where: Base-Base interactions energy: -443.309 where: short stacking energy: -168.300 Base-Backbone interact. energy: -2.371 local terms energy: -175.147461 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -40.264 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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -586.249654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.249654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.503007 (E_RNA) where: Base-Base interactions energy: -401.403 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.783 local terms energy: -184.316242 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -565.262446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.262446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.586965 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.428 local terms energy: -172.572720 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -537.720260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.720260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.957000 (E_RNA) where: Base-Base interactions energy: -371.740 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.027 local terms energy: -166.190541 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -43.469 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -514.983080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.983080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.581895 (E_RNA) where: Base-Base interactions energy: -355.842 where: short stacking energy: -137.707 Base-Backbone interact. energy: -0.153 local terms energy: -159.586512 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -36.719 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: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -516.663200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.663200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.128040 (E_RNA) where: Base-Base interactions energy: -355.738 where: short stacking energy: -141.307 Base-Backbone interact. energy: -2.256 local terms energy: -159.134497 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -36.048 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: 207 Temperature: 1.200000 Total energy: -484.767588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.767588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.128230 (E_RNA) where: Base-Base interactions energy: -336.561 where: short stacking energy: -139.302 Base-Backbone interact. energy: -0.847 local terms energy: -147.720182 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -33.122 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -432.975581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.975581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.154261 (E_RNA) where: Base-Base interactions energy: -283.022 where: short stacking energy: -126.196 Base-Backbone interact. energy: -1.081 local terms energy: -149.051592 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -21.994 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: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -423.874230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.874230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.514069 (E_RNA) where: Base-Base interactions energy: -286.578 where: short stacking energy: -116.636 Base-Backbone interact. energy: 4.676 local terms energy: -142.612053 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -19.443 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: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -387.339604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.339604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.408653 (E_RNA) where: Base-Base interactions energy: -257.250 where: short stacking energy: -104.143 Base-Backbone interact. energy: -1.332 local terms energy: -128.826256 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -622.336378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.336378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.766139 (E_RNA) where: Base-Base interactions energy: -444.648 where: short stacking energy: -167.531 Base-Backbone interact. energy: -3.834 local terms energy: -174.283588 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -577.903756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.903756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.223121 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -155.094 Base-Backbone interact. energy: 1.501 local terms energy: -163.721622 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -35.426 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -555.738913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.738913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.880148 (E_RNA) where: Base-Base interactions energy: -391.735 where: short stacking energy: -164.607 Base-Backbone interact. energy: 0.012 local terms energy: -164.157798 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -37.929 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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -533.720731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.720731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.817660 (E_RNA) where: Base-Base interactions energy: -361.555 where: short stacking energy: -141.174 Base-Backbone interact. energy: -0.866 local terms energy: -171.396730 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -499.770931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.770931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.975951 (E_RNA) where: Base-Base interactions energy: -344.631 where: short stacking energy: -148.582 Base-Backbone interact. energy: 0.656 local terms energy: -156.001577 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -28.938 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: 208 Temperature: 1.150000 Total energy: -514.902147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.902147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.057642 (E_RNA) where: Base-Base interactions energy: -349.667 where: short stacking energy: -153.567 Base-Backbone interact. energy: 5.107 local terms energy: -170.497501 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -480.986180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.986180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.199464 (E_RNA) where: Base-Base interactions energy: -328.037 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.482 local terms energy: -152.679785 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -441.127006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.127006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.451819 (E_RNA) where: Base-Base interactions energy: -302.042 where: short stacking energy: -130.429 Base-Backbone interact. energy: -0.399 local terms energy: -139.010758 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -401.596005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.596005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.128622 (E_RNA) where: Base-Base interactions energy: -283.590 where: short stacking energy: -111.530 Base-Backbone interact. energy: 0.164 local terms energy: -118.702591 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -15.295 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: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -395.820693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.820693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.873737 (E_RNA) where: Base-Base interactions energy: -278.072 where: short stacking energy: -103.191 Base-Backbone interact. energy: -1.810 local terms energy: -115.991660 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -11.284 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: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -620.546954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.546954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.991954 (E_RNA) where: Base-Base interactions energy: -440.250 where: short stacking energy: -160.124 Base-Backbone interact. energy: -3.407 local terms energy: -177.334461 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -586.550381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.550381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707874 (E_RNA) where: Base-Base interactions energy: -404.374 where: short stacking energy: -165.327 Base-Backbone interact. energy: 1.927 local terms energy: -184.260080 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -41.638 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: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -576.554637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.554637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.871773 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -155.806 Base-Backbone interact. energy: 0.895 local terms energy: -171.079802 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -511.109252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.109252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.247242 (E_RNA) where: Base-Base interactions energy: -341.573 where: short stacking energy: -143.221 Base-Backbone interact. energy: -1.238 local terms energy: -168.437049 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -515.088161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.088161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.424704 (E_RNA) where: Base-Base interactions energy: -355.105 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.607 local terms energy: -159.712793 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -487.885282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.885282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.811471 (E_RNA) where: Base-Base interactions energy: -336.841 where: short stacking energy: -142.007 Base-Backbone interact. energy: -1.490 local terms energy: -150.480876 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -36.470 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: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -476.607990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.607990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.777015 (E_RNA) where: Base-Base interactions energy: -327.827 where: short stacking energy: -139.933 Base-Backbone interact. energy: 5.464 local terms energy: -154.413531 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -420.270290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.270290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.745724 (E_RNA) where: Base-Base interactions energy: -279.310 where: short stacking energy: -112.363 Base-Backbone interact. energy: -1.000 local terms energy: -140.436199 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -17.299 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: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -429.260529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.260529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.495625 (E_RNA) where: Base-Base interactions energy: -294.099 where: short stacking energy: -129.958 Base-Backbone interact. energy: -0.982 local terms energy: -134.414116 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -412.879515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.879515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.135753 (E_RNA) where: Base-Base interactions energy: -300.282 where: short stacking energy: -110.281 Base-Backbone interact. energy: 1.248 local terms energy: -114.102521 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -14.462 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: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -602.711071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.711071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.742911 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.633 local terms energy: -185.682389 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -41.859 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: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -583.452126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.452126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.502040 (E_RNA) where: Base-Base interactions energy: -398.145 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.324 local terms energy: -185.033168 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -42.176 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -543.011563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.011563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.105890 (E_RNA) where: Base-Base interactions energy: -374.906 where: short stacking energy: -151.251 Base-Backbone interact. energy: -1.070 local terms energy: -167.130604 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -568.497155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.497155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.566572 (E_RNA) where: Base-Base interactions energy: -388.514 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.665 local terms energy: -179.387640 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -497.979675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.979675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.139853 (E_RNA) where: Base-Base interactions energy: -341.391 where: short stacking energy: -145.343 Base-Backbone interact. energy: 0.707 local terms energy: -157.455837 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -497.030519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.030519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.457237 (E_RNA) where: Base-Base interactions energy: -343.146 where: short stacking energy: -141.406 Base-Backbone interact. energy: -1.186 local terms energy: -153.124495 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -449.983115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.983115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.566769 (E_RNA) where: Base-Base interactions energy: -299.722 where: short stacking energy: -134.968 Base-Backbone interact. energy: -1.390 local terms energy: -149.455108 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -30.583 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: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -467.418337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.418337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.456721 (E_RNA) where: Base-Base interactions energy: -323.716 where: short stacking energy: -133.144 Base-Backbone interact. energy: 0.546 local terms energy: -144.286831 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -388.634058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.634058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.844303 (E_RNA) where: Base-Base interactions energy: -255.962 where: short stacking energy: -103.786 Base-Backbone interact. energy: -0.701 local terms energy: -132.180840 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -21.681 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -396.439773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.439773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.830478 (E_RNA) where: Base-Base interactions energy: -266.998 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.842 local terms energy: -128.991048 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -616.471739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.471739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.777127 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -165.812 Base-Backbone interact. energy: -2.967 local terms energy: -184.768352 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -44.697 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: 211 Temperature: 0.950000 Total energy: -564.534054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.534054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.793578 (E_RNA) where: Base-Base interactions energy: -394.664 where: short stacking energy: -158.885 Base-Backbone interact. energy: -2.067 local terms energy: -168.062296 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -38.263 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -551.077833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.077833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.201562 (E_RNA) where: Base-Base interactions energy: -378.247 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.068 local terms energy: -172.886473 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -37.658 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: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -554.834674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.834674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.939816 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -162.561 Base-Backbone interact. energy: 0.021 local terms energy: -168.111425 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -503.965569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.965569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.108255 (E_RNA) where: Base-Base interactions energy: -332.223 where: short stacking energy: -143.470 Base-Backbone interact. energy: -0.484 local terms energy: -171.401025 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -38.405 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: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -522.061364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.061364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.039486 (E_RNA) where: Base-Base interactions energy: -363.372 where: short stacking energy: -158.805 Base-Backbone interact. energy: 0.392 local terms energy: -160.059907 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -36.864 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: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -468.336465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.336465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.528381 (E_RNA) where: Base-Base interactions energy: -318.444 where: short stacking energy: -131.060 Base-Backbone interact. energy: -1.116 local terms energy: -148.967854 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -30.492 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -410.351206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.351206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.954015 (E_RNA) where: Base-Base interactions energy: -274.110 where: short stacking energy: -113.853 Base-Backbone interact. energy: -1.513 local terms energy: -135.330765 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -19.926 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: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -440.303078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.303078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.385706 (E_RNA) where: Base-Base interactions energy: -301.338 where: short stacking energy: -127.116 Base-Backbone interact. energy: 0.272 local terms energy: -139.319543 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -30.569 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: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -378.303008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.303008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.663920 (E_RNA) where: Base-Base interactions energy: -259.990 where: short stacking energy: -91.385 Base-Backbone interact. energy: 1.940 local terms energy: -120.613939 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -14.931 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: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -628.936912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.936912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.153747 (E_RNA) where: Base-Base interactions energy: -436.995 where: short stacking energy: -183.007 Base-Backbone interact. energy: -1.944 local terms energy: -190.214285 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -567.050076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.050076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.188711 (E_RNA) where: Base-Base interactions energy: -405.222 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.167 local terms energy: -161.799757 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -578.520452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.520452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.992408 (E_RNA) where: Base-Base interactions energy: -407.053 where: short stacking energy: -171.536 Base-Backbone interact. energy: -1.545 local terms energy: -170.394306 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.168 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -548.527624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.527624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.599441 (E_RNA) where: Base-Base interactions energy: -389.711 where: short stacking energy: -168.080 Base-Backbone interact. energy: 2.048 local terms energy: -160.936017 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -504.899499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.899499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.085616 (E_RNA) where: Base-Base interactions energy: -358.546 where: short stacking energy: -140.017 Base-Backbone interact. energy: 0.315 local terms energy: -146.854413 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -28.549 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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -489.521244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.521244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.699608 (E_RNA) where: Base-Base interactions energy: -343.967 where: short stacking energy: -133.123 Base-Backbone interact. energy: -0.880 local terms energy: -144.853214 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -466.176258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.176258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.738871 (E_RNA) where: Base-Base interactions energy: -322.178 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.990 local terms energy: -143.571124 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -421.422539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.422539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.486712 (E_RNA) where: Base-Base interactions energy: -287.685 where: short stacking energy: -119.216 Base-Backbone interact. energy: 1.725 local terms energy: -135.527079 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -414.082360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.082360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.473778 (E_RNA) where: Base-Base interactions energy: -270.810 where: short stacking energy: -116.573 Base-Backbone interact. energy: 1.885 local terms energy: -145.549389 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -25.414 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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -388.047577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.047577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.319903 (E_RNA) where: Base-Base interactions energy: -261.606 where: short stacking energy: -102.361 Base-Backbone interact. energy: -0.529 local terms energy: -126.184976 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -614.656561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.656561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.028532 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -175.818 Base-Backbone interact. energy: -2.861 local terms energy: -179.900068 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -593.072625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.072625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163127 (E_RNA) where: Base-Base interactions energy: -417.965 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.251 local terms energy: -174.946714 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -581.954310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.954310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.099448 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -167.001 Base-Backbone interact. energy: -2.669 local terms energy: -180.901541 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -528.147597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.147597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.179326 (E_RNA) where: Base-Base interactions energy: -368.005 where: short stacking energy: -162.762 Base-Backbone interact. energy: -1.023 local terms energy: -159.151249 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -35.692 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -528.253573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.253573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.425380 (E_RNA) where: Base-Base interactions energy: -376.952 where: short stacking energy: -158.217 Base-Backbone interact. energy: 2.518 local terms energy: -153.991448 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -529.717591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.717591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.784691 (E_RNA) where: Base-Base interactions energy: -367.927 where: short stacking energy: -153.462 Base-Backbone interact. energy: -1.795 local terms energy: -160.063081 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -483.736961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.736961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.949572 (E_RNA) where: Base-Base interactions energy: -335.790 where: short stacking energy: -141.810 Base-Backbone interact. energy: -2.052 local terms energy: -146.108030 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -424.618560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.618560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.934018 (E_RNA) where: Base-Base interactions energy: -293.526 where: short stacking energy: -120.579 Base-Backbone interact. energy: 1.919 local terms energy: -133.326730 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -408.944255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.944255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.970610 (E_RNA) where: Base-Base interactions energy: -274.828 where: short stacking energy: -110.637 Base-Backbone interact. energy: -0.414 local terms energy: -133.728215 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -423.919128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.919128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.959578 (E_RNA) where: Base-Base interactions energy: -288.134 where: short stacking energy: -108.004 Base-Backbone interact. energy: 0.833 local terms energy: -137.659055 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -608.371656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.371656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.734830 (E_RNA) where: Base-Base interactions energy: -416.664 where: short stacking energy: -163.826 Base-Backbone interact. energy: -2.973 local terms energy: -189.097769 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -589.695953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.876854 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -166.987 Base-Backbone interact. energy: -1.488 local terms energy: -176.947649 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -615.644788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.644788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.915173 (E_RNA) where: Base-Base interactions energy: -426.029 where: short stacking energy: -177.997 Base-Backbone interact. energy: -1.010 local terms energy: -188.876309 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -538.536345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.536345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.630484 (E_RNA) where: Base-Base interactions energy: -360.091 where: short stacking energy: -148.481 Base-Backbone interact. energy: 3.626 local terms energy: -182.165871 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -501.178747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.178747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.393299 (E_RNA) where: Base-Base interactions energy: -339.651 where: short stacking energy: -137.271 Base-Backbone interact. energy: 0.446 local terms energy: -162.188795 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -482.496254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.496254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.836976 (E_RNA) where: Base-Base interactions energy: -340.124 where: short stacking energy: -127.812 Base-Backbone interact. energy: -0.009 local terms energy: -142.704401 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -18.660 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: 214 Temperature: 1.200000 Total energy: -442.288596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.288596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.615994 (E_RNA) where: Base-Base interactions energy: -294.445 where: short stacking energy: -126.083 Base-Backbone interact. energy: -0.030 local terms energy: -148.141276 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -419.432756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.432756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.689746 (E_RNA) where: Base-Base interactions energy: -284.956 where: short stacking energy: -110.414 Base-Backbone interact. energy: 0.745 local terms energy: -135.478420 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -410.482680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.482680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.644543 (E_RNA) where: Base-Base interactions energy: -272.843 where: short stacking energy: -90.882 Base-Backbone interact. energy: -0.716 local terms energy: -137.085428 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -19.052 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: 214 Temperature: 1.350000 Total energy: -413.925168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.925168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.450960 (E_RNA) where: Base-Base interactions energy: -292.094 where: short stacking energy: -119.910 Base-Backbone interact. energy: -0.651 local terms energy: -121.706531 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -619.410320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.410320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.610496 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -169.725 Base-Backbone interact. energy: -1.721 local terms energy: -182.782075 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -601.417980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.417980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.616525 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -192.034 Base-Backbone interact. energy: 0.011 local terms energy: -184.173359 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -572.614509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.614509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.734387 (E_RNA) where: Base-Base interactions energy: -391.948 where: short stacking energy: -159.774 Base-Backbone interact. energy: -1.240 local terms energy: -179.545740 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -522.891601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.891601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.223212 (E_RNA) where: Base-Base interactions energy: -370.990 where: short stacking energy: -159.812 Base-Backbone interact. energy: 1.411 local terms energy: -153.644524 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -503.375248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.375248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.435483 (E_RNA) where: Base-Base interactions energy: -348.233 where: short stacking energy: -128.742 Base-Backbone interact. energy: -0.400 local terms energy: -154.802765 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -34.657 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: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -508.881585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.881585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.064443 (E_RNA) where: Base-Base interactions energy: -347.492 where: short stacking energy: -135.419 Base-Backbone interact. energy: -1.173 local terms energy: -160.399062 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -449.336207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.336207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.385865 (E_RNA) where: Base-Base interactions energy: -313.422 where: short stacking energy: -130.572 Base-Backbone interact. energy: 1.478 local terms energy: -137.442111 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -24.851 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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -411.753843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.753843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.078367 (E_RNA) where: Base-Base interactions energy: -294.365 where: short stacking energy: -115.757 Base-Backbone interact. energy: -0.075 local terms energy: -117.637888 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -412.482212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.482212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.563826 (E_RNA) where: Base-Base interactions energy: -289.101 where: short stacking energy: -106.783 Base-Backbone interact. energy: 4.270 local terms energy: -127.733003 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -18.784 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: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -404.335337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.335337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.066636 (E_RNA) where: Base-Base interactions energy: -278.293 where: short stacking energy: -116.677 Base-Backbone interact. energy: 0.857 local terms energy: -127.631305 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -27.784 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: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -628.144088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.144088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.178664 (E_RNA) where: Base-Base interactions energy: -439.373 where: short stacking energy: -180.307 Base-Backbone interact. energy: -1.273 local terms energy: -187.532712 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -586.732405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.732405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849371 (E_RNA) where: Base-Base interactions energy: -404.819 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.882 local terms energy: -181.147939 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -40.905 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -568.534850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.534850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.567729 (E_RNA) where: Base-Base interactions energy: -393.973 where: short stacking energy: -158.931 Base-Backbone interact. energy: 0.015 local terms energy: -174.610230 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -42.888 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -529.617816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.617816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.721425 (E_RNA) where: Base-Base interactions energy: -361.812 where: short stacking energy: -152.768 Base-Backbone interact. energy: -1.359 local terms energy: -166.550557 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -534.008377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.008377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.238966 (E_RNA) where: Base-Base interactions energy: -371.234 where: short stacking energy: -148.951 Base-Backbone interact. energy: -1.099 local terms energy: -161.906132 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -510.124891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.124891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.299474 (E_RNA) where: Base-Base interactions energy: -355.088 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.334 local terms energy: -154.877856 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -451.819970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.819970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.968655 (E_RNA) where: Base-Base interactions energy: -291.987 where: short stacking energy: -126.456 Base-Backbone interact. energy: -1.959 local terms energy: -158.022471 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -31.411 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: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -406.610304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.610304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.693514 (E_RNA) where: Base-Base interactions energy: -272.660 where: short stacking energy: -101.785 Base-Backbone interact. energy: -2.490 local terms energy: -131.543067 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -13.903 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -422.093557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.093557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.734724 (E_RNA) where: Base-Base interactions energy: -283.930 where: short stacking energy: -112.712 Base-Backbone interact. energy: -2.919 local terms energy: -135.886178 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -25.779 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: 216 Temperature: 1.350000 Total energy: -420.444834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.444834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.998725 (E_RNA) where: Base-Base interactions energy: -301.946 where: short stacking energy: -114.856 Base-Backbone interact. energy: -1.283 local terms energy: -117.769793 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -26.292 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: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -610.822400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.822400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.207631 (E_RNA) where: Base-Base interactions energy: -432.180 where: short stacking energy: -176.472 Base-Backbone interact. energy: -2.866 local terms energy: -176.161440 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -585.367504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.367504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.394344 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -178.108 Base-Backbone interact. energy: -0.083 local terms energy: -184.037055 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -579.562513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.562513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.695268 (E_RNA) where: Base-Base interactions energy: -417.855 where: short stacking energy: -176.182 Base-Backbone interact. energy: 1.052 local terms energy: -162.892418 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -514.787786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.787786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.968349 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -155.754 Base-Backbone interact. energy: 2.614 local terms energy: -161.448048 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -519.906394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.906394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.103602 (E_RNA) where: Base-Base interactions energy: -357.654 where: short stacking energy: -145.463 Base-Backbone interact. energy: 0.641 local terms energy: -163.091254 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -499.492341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.492341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.641984 (E_RNA) where: Base-Base interactions energy: -359.754 where: short stacking energy: -138.547 Base-Backbone interact. energy: 2.110 local terms energy: -141.997177 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -27.680 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: 217 Temperature: 1.200000 Total energy: -439.821417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.821417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.959921 (E_RNA) where: Base-Base interactions energy: -293.769 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.288 local terms energy: -145.902329 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -30.972 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: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -428.966018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.966018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.095271 (E_RNA) where: Base-Base interactions energy: -282.504 where: short stacking energy: -114.351 Base-Backbone interact. energy: -1.643 local terms energy: -144.947828 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -421.506064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.506064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.441050 (E_RNA) where: Base-Base interactions energy: -281.665 where: short stacking energy: -121.270 Base-Backbone interact. energy: 0.763 local terms energy: -141.538567 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -407.314683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.314683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.341758 (E_RNA) where: Base-Base interactions energy: -278.953 where: short stacking energy: -116.621 Base-Backbone interact. energy: -1.086 local terms energy: -127.303287 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -20.610 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: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -617.776262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.776262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.016958 (E_RNA) where: Base-Base interactions energy: -428.441 where: short stacking energy: -162.250 Base-Backbone interact. energy: -2.264 local terms energy: -187.311475 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -44.865 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: 218 Temperature: 0.950000 Total energy: -588.028451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.028451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.129251 (E_RNA) where: Base-Base interactions energy: -393.455 where: short stacking energy: -174.148 Base-Backbone interact. energy: -1.729 local terms energy: -192.944543 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -50.499 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -577.267542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.267542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.388634 (E_RNA) where: Base-Base interactions energy: -403.599 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.608 local terms energy: -173.181584 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -537.988798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.988798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.234616 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -156.528 Base-Backbone interact. energy: 0.951 local terms energy: -172.097168 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -528.864709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.864709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258511 (E_RNA) where: Base-Base interactions energy: -364.440 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.501 local terms energy: -164.318213 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -39.534 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: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -493.753917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.753917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.536981 (E_RNA) where: Base-Base interactions energy: -330.402 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.851 local terms energy: -163.284492 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -31.819 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: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -459.186872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.186872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.450239 (E_RNA) where: Base-Base interactions energy: -309.646 where: short stacking energy: -132.148 Base-Backbone interact. energy: -0.498 local terms energy: -149.306798 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -34.704 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: 218 Temperature: 1.250000 Total energy: -431.053118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.053118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.381276 (E_RNA) where: Base-Base interactions energy: -315.598 where: short stacking energy: -116.140 Base-Backbone interact. energy: 1.011 local terms energy: -116.794083 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -22.627 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: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -432.940256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.940256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.004469 (E_RNA) where: Base-Base interactions energy: -285.670 where: short stacking energy: -113.141 Base-Backbone interact. energy: 1.034 local terms energy: -148.368401 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -415.512316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.512316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.719531 (E_RNA) where: Base-Base interactions energy: -284.814 where: short stacking energy: -116.804 Base-Backbone interact. energy: -1.883 local terms energy: -130.022656 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -603.861193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.861193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.967418 (E_RNA) where: Base-Base interactions energy: -419.891 where: short stacking energy: -166.501 Base-Backbone interact. energy: -1.471 local terms energy: -182.605661 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -583.992185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.992185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.234575 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -178.254 Base-Backbone interact. energy: 0.330 local terms energy: -186.465776 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -546.529803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.529803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.833652 (E_RNA) where: Base-Base interactions energy: -382.651 where: short stacking energy: -155.719 Base-Backbone interact. energy: 1.757 local terms energy: -165.939874 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -37.703 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: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -539.210278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.210278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.307966 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.114 local terms energy: -163.494812 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -510.579243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.579243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.909427 (E_RNA) where: Base-Base interactions energy: -352.333 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.127 local terms energy: -158.449451 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -514.024716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.024716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.058666 (E_RNA) where: Base-Base interactions energy: -358.458 where: short stacking energy: -153.585 Base-Backbone interact. energy: 0.988 local terms energy: -156.587895 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -464.661425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.661425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.798066 (E_RNA) where: Base-Base interactions energy: -312.948 where: short stacking energy: -134.052 Base-Backbone interact. energy: -2.002 local terms energy: -149.848558 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -417.519771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.519771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.616977 (E_RNA) where: Base-Base interactions energy: -291.550 where: short stacking energy: -116.988 Base-Backbone interact. energy: 1.173 local terms energy: -127.239344 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -21.998 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: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -417.800823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.800823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.062420 (E_RNA) where: Base-Base interactions energy: -275.817 where: short stacking energy: -115.558 Base-Backbone interact. energy: -1.185 local terms energy: -141.060020 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -19.663 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: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -396.977043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.977043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.685609 (E_RNA) where: Base-Base interactions energy: -274.191 where: short stacking energy: -112.509 Base-Backbone interact. energy: -0.842 local terms energy: -122.653396 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -20.042 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: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -604.083966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.083966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.241117 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -148.218 Base-Backbone interact. energy: 0.158 local terms energy: -176.952188 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -39.963 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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -583.701887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.701887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.832859 (E_RNA) where: Base-Base interactions energy: -405.091 where: short stacking energy: -175.863 Base-Backbone interact. energy: -0.088 local terms energy: -178.653974 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -554.137602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.137602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.328433 (E_RNA) where: Base-Base interactions energy: -394.313 where: short stacking energy: -162.203 Base-Backbone interact. energy: 1.050 local terms energy: -161.065381 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -36.866 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: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -562.605820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.605820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896256 (E_RNA) where: Base-Base interactions energy: -395.960 where: short stacking energy: -158.427 Base-Backbone interact. energy: 1.420 local terms energy: -168.356537 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -37.358 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: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -519.534513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.534513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.025976 (E_RNA) where: Base-Base interactions energy: -356.089 where: short stacking energy: -146.262 Base-Backbone interact. energy: 0.163 local terms energy: -164.100037 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -527.377868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.377868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.811115 (E_RNA) where: Base-Base interactions energy: -369.409 where: short stacking energy: -138.987 Base-Backbone interact. energy: -1.565 local terms energy: -156.836554 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -450.095564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.095564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.566884 (E_RNA) where: Base-Base interactions energy: -291.529 where: short stacking energy: -129.068 Base-Backbone interact. energy: -1.331 local terms energy: -157.707314 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -25.935 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: 220 Temperature: 1.250000 Total energy: -454.733468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.733468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.402141 (E_RNA) where: Base-Base interactions energy: -304.693 where: short stacking energy: -124.838 Base-Backbone interact. energy: -1.650 local terms energy: -149.059148 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -27.100 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -428.012437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.012437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.214222 (E_RNA) where: Base-Base interactions energy: -287.020 where: short stacking energy: -111.183 Base-Backbone interact. energy: 1.062 local terms energy: -142.256117 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -20.408 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: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -413.109083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.109083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.203649 (E_RNA) where: Base-Base interactions energy: -278.238 where: short stacking energy: -105.974 Base-Backbone interact. energy: -1.449 local terms energy: -134.516960 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -606.927352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.927352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.882861 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.451 local terms energy: -183.969222 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -42.045 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: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -574.436944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.436944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.610861 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.089 local terms energy: -177.585796 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -36.075 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: 221 Temperature: 1.000000 Total energy: -563.872938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.872938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.016251 (E_RNA) where: Base-Base interactions energy: -393.102 where: short stacking energy: -167.396 Base-Backbone interact. energy: 0.947 local terms energy: -171.860851 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -561.041709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.041709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.288394 (E_RNA) where: Base-Base interactions energy: -398.930 where: short stacking energy: -153.844 Base-Backbone interact. energy: -1.847 local terms energy: -160.511389 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -532.506057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.506057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.972234 (E_RNA) where: Base-Base interactions energy: -367.345 where: short stacking energy: -148.366 Base-Backbone interact. energy: 1.591 local terms energy: -167.217771 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -515.942626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.942626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.259961 (E_RNA) where: Base-Base interactions energy: -365.111 where: short stacking energy: -139.224 Base-Backbone interact. energy: -1.867 local terms energy: -149.282104 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -459.358445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.358445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.411123 (E_RNA) where: Base-Base interactions energy: -306.072 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.688 local terms energy: -152.650859 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -31.186 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -419.188768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.188768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.322359 (E_RNA) where: Base-Base interactions energy: -285.478 where: short stacking energy: -112.389 Base-Backbone interact. energy: 3.397 local terms energy: -137.241220 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -23.923 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: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -434.863425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.863425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.724307 (E_RNA) where: Base-Base interactions energy: -310.951 where: short stacking energy: -124.693 Base-Backbone interact. energy: 0.649 local terms energy: -125.422436 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -411.297755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.297755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.786392 (E_RNA) where: Base-Base interactions energy: -282.254 where: short stacking energy: -120.603 Base-Backbone interact. energy: 1.183 local terms energy: -130.716059 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -602.527852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.527852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.804364 (E_RNA) where: Base-Base interactions energy: -422.815 where: short stacking energy: -151.493 Base-Backbone interact. energy: -2.173 local terms energy: -177.817057 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -37.604 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: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -584.579452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.579452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.014595 (E_RNA) where: Base-Base interactions energy: -408.293 where: short stacking energy: -163.137 Base-Backbone interact. energy: -1.220 local terms energy: -175.501369 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -41.356 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: 222 Temperature: 1.000000 Total energy: -572.649236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.649236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990283 (E_RNA) where: Base-Base interactions energy: -395.024 where: short stacking energy: -169.777 Base-Backbone interact. energy: -1.085 local terms energy: -176.880635 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -46.257 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: 222 Temperature: 1.050000 Total energy: -558.105067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.105067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.301401 (E_RNA) where: Base-Base interactions energy: -377.114 where: short stacking energy: -162.787 Base-Backbone interact. energy: -1.874 local terms energy: -179.312789 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -524.763215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.763215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.292678 (E_RNA) where: Base-Base interactions energy: -364.517 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.874 local terms energy: -159.900979 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -31.543 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -512.847210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.847210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.102366 (E_RNA) where: Base-Base interactions energy: -361.543 where: short stacking energy: -151.341 Base-Backbone interact. energy: -1.619 local terms energy: -149.939921 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -443.608930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.608930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.081590 (E_RNA) where: Base-Base interactions energy: -303.486 where: short stacking energy: -111.809 Base-Backbone interact. energy: -0.787 local terms energy: -139.808611 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -433.543430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.543430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.762819 (E_RNA) where: Base-Base interactions energy: -290.622 where: short stacking energy: -123.561 Base-Backbone interact. energy: -1.998 local terms energy: -141.143550 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -416.419508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.419508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.713389 (E_RNA) where: Base-Base interactions energy: -288.546 where: short stacking energy: -100.322 Base-Backbone interact. energy: -1.419 local terms energy: -126.747969 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -428.233296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.233296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.077727 (E_RNA) where: Base-Base interactions energy: -295.886 where: short stacking energy: -117.368 Base-Backbone interact. energy: 1.828 local terms energy: -135.019975 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -600.484251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.484251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.533311 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -157.017 Base-Backbone interact. energy: -1.171 local terms energy: -179.367510 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -578.616731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.709876 (E_RNA) where: Base-Base interactions energy: -394.156 where: short stacking energy: -161.297 Base-Backbone interact. energy: 0.913 local terms energy: -185.467040 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -576.689527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.689527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.802017 (E_RNA) where: Base-Base interactions energy: -406.566 where: short stacking energy: -172.537 Base-Backbone interact. energy: -1.232 local terms energy: -169.004133 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -524.407583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.407583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.905874 (E_RNA) where: Base-Base interactions energy: -370.618 where: short stacking energy: -141.901 Base-Backbone interact. energy: -0.823 local terms energy: -153.464837 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -536.656204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.656204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.116459 (E_RNA) where: Base-Base interactions energy: -380.210 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.480 local terms energy: -156.425869 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -32.219 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: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -504.208641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.208641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.322219 (E_RNA) where: Base-Base interactions energy: -346.452 where: short stacking energy: -138.140 Base-Backbone interact. energy: 1.139 local terms energy: -159.009433 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -449.181628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.181628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.033559 (E_RNA) where: Base-Base interactions energy: -294.149 where: short stacking energy: -122.322 Base-Backbone interact. energy: -2.230 local terms energy: -153.655379 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -33.161 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: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -450.806383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.806383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.330934 (E_RNA) where: Base-Base interactions energy: -310.482 where: short stacking energy: -149.132 Base-Backbone interact. energy: 2.644 local terms energy: -143.493431 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -29.030 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: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -435.183774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.183774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.455839 (E_RNA) where: Base-Base interactions energy: -304.151 where: short stacking energy: -139.104 Base-Backbone interact. energy: 0.804 local terms energy: -132.108646 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -25.487 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: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -400.733003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.733003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.193181 (E_RNA) where: Base-Base interactions energy: -269.976 where: short stacking energy: -113.445 Base-Backbone interact. energy: -0.299 local terms energy: -130.918921 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -24.898 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: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -617.462104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.462104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.842515 (E_RNA) where: Base-Base interactions energy: -432.777 where: short stacking energy: -177.567 Base-Backbone interact. energy: -0.610 local terms energy: -184.456070 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -48.702 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: 224 Temperature: 0.950000 Total energy: -589.709728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.709728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.919240 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -170.150 Base-Backbone interact. energy: -1.015 local terms energy: -184.904661 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -43.568 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: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -569.549657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.549657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.748753 (E_RNA) where: Base-Base interactions energy: -392.984 where: short stacking energy: -170.932 Base-Backbone interact. energy: 0.921 local terms energy: -177.685923 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -41.038 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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -559.520155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.586693 (E_RNA) where: Base-Base interactions energy: -380.763 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.186 local terms energy: -178.637726 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -533.337606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.337606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.574009 (E_RNA) where: Base-Base interactions energy: -374.689 where: short stacking energy: -146.149 Base-Backbone interact. energy: -1.212 local terms energy: -157.673214 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -35.294 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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -505.257421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.257421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.639107 (E_RNA) where: Base-Base interactions energy: -347.029 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.378 local terms energy: -158.232739 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -41.275 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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -439.655330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.655330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.302924 (E_RNA) where: Base-Base interactions energy: -292.193 where: short stacking energy: -138.538 Base-Backbone interact. energy: -0.550 local terms energy: -147.560021 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -435.447961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.447961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.783327 (E_RNA) where: Base-Base interactions energy: -293.128 where: short stacking energy: -118.576 Base-Backbone interact. energy: 0.670 local terms energy: -143.325331 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -434.726332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.726332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.391885 (E_RNA) where: Base-Base interactions energy: -309.364 where: short stacking energy: -128.487 Base-Backbone interact. energy: 0.272 local terms energy: -126.299784 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -401.145464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.145464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.405551 (E_RNA) where: Base-Base interactions energy: -280.170 where: short stacking energy: -111.572 Base-Backbone interact. energy: -1.042 local terms energy: -120.194388 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -614.014829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.014829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.237967 (E_RNA) where: Base-Base interactions energy: -443.189 where: short stacking energy: -177.417 Base-Backbone interact. energy: 0.373 local terms energy: -171.422366 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -586.890429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453490 (E_RNA) where: Base-Base interactions energy: -405.199 where: short stacking energy: -162.883 Base-Backbone interact. energy: -1.388 local terms energy: -180.866377 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -41.705 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -581.592570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.871413 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.279 local terms energy: -177.337625 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -546.293230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.293230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.382840 (E_RNA) where: Base-Base interactions energy: -373.832 where: short stacking energy: -156.510 Base-Backbone interact. energy: 0.117 local terms energy: -172.667676 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -529.211255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.211255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.672737 (E_RNA) where: Base-Base interactions energy: -366.426 where: short stacking energy: -144.898 Base-Backbone interact. energy: 0.548 local terms energy: -163.794636 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -31.479 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: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -520.310427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.310427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.451083 (E_RNA) where: Base-Base interactions energy: -380.964 where: short stacking energy: -156.160 Base-Backbone interact. energy: 0.532 local terms energy: -140.019284 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -454.126827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.126827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.678167 (E_RNA) where: Base-Base interactions energy: -311.691 where: short stacking energy: -133.063 Base-Backbone interact. energy: -0.577 local terms energy: -142.410682 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -32.783 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: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -469.348125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.348125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.722738 (E_RNA) where: Base-Base interactions energy: -321.489 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.138 local terms energy: -148.095623 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -27.810 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: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -415.977061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.977061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.067684 (E_RNA) where: Base-Base interactions energy: -292.089 where: short stacking energy: -115.933 Base-Backbone interact. energy: 1.106 local terms energy: -125.084339 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -389.596713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.596713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.335553 (E_RNA) where: Base-Base interactions energy: -262.434 where: short stacking energy: -110.468 Base-Backbone interact. energy: 3.958 local terms energy: -131.859983 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -18.471 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: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -618.296712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.296712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.801395 (E_RNA) where: Base-Base interactions energy: -431.822 where: short stacking energy: -172.767 Base-Backbone interact. energy: 1.239 local terms energy: -188.218280 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -587.770458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.770458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884353 (E_RNA) where: Base-Base interactions energy: -408.390 where: short stacking energy: -179.346 Base-Backbone interact. energy: 0.975 local terms energy: -180.469267 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -573.226618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.226618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.516317 (E_RNA) where: Base-Base interactions energy: -387.229 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.584 local terms energy: -185.703348 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -548.069220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.069220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.258037 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -147.330 Base-Backbone interact. energy: -1.299 local terms energy: -165.108181 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -41.340 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: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -522.016077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.016077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.455235 (E_RNA) where: Base-Base interactions energy: -359.047 where: short stacking energy: -142.783 Base-Backbone interact. energy: 0.413 local terms energy: -163.821225 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -31.577 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: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -495.843483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.843483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.694392 (E_RNA) where: Base-Base interactions energy: -344.377 where: short stacking energy: -145.583 Base-Backbone interact. energy: 0.393 local terms energy: -152.710067 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -487.491864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.491864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.421890 (E_RNA) where: Base-Base interactions energy: -347.466 where: short stacking energy: -133.882 Base-Backbone interact. energy: 1.028 local terms energy: -141.983918 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -454.270106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.270106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.114105 (E_RNA) where: Base-Base interactions energy: -326.153 where: short stacking energy: -121.752 Base-Backbone interact. energy: -0.057 local terms energy: -128.904283 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -427.713551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.713551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.038776 (E_RNA) where: Base-Base interactions energy: -286.305 where: short stacking energy: -124.323 Base-Backbone interact. energy: 0.976 local terms energy: -142.710055 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -18.948 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: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -387.841572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.841572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.405276 (E_RNA) where: Base-Base interactions energy: -252.390 where: short stacking energy: -97.745 Base-Backbone interact. energy: 0.527 local terms energy: -136.541745 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -21.620 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: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -621.904004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.904004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.992207 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -164.909 Base-Backbone interact. energy: -2.134 local terms energy: -185.438104 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -586.820206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.820206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.982169 (E_RNA) where: Base-Base interactions energy: -407.846 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.199 local terms energy: -178.937593 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -38.081 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: 227 Temperature: 1.000000 Total energy: -564.812475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.812475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.926339 (E_RNA) where: Base-Base interactions energy: -388.680 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.209 local terms energy: -176.037956 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -545.211051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.211051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.474127 (E_RNA) where: Base-Base interactions energy: -367.479 where: short stacking energy: -148.700 Base-Backbone interact. energy: -0.002 local terms energy: -177.993922 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -38.177 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: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -532.710630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.951825 (E_RNA) where: Base-Base interactions energy: -366.060 where: short stacking energy: -148.774 Base-Backbone interact. energy: -1.597 local terms energy: -165.294256 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -514.261532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.261532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.488189 (E_RNA) where: Base-Base interactions energy: -359.391 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.472 local terms energy: -154.625039 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -35.324 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: 227 Temperature: 1.200000 Total energy: -475.022430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.022430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.600431 (E_RNA) where: Base-Base interactions energy: -347.377 where: short stacking energy: -133.037 Base-Backbone interact. energy: -1.192 local terms energy: -127.031787 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -460.463692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.463692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.892075 (E_RNA) where: Base-Base interactions energy: -321.835 where: short stacking energy: -133.827 Base-Backbone interact. energy: 1.928 local terms energy: -141.985211 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -411.261765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.261765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.588795 (E_RNA) where: Base-Base interactions energy: -291.438 where: short stacking energy: -114.895 Base-Backbone interact. energy: 0.270 local terms energy: -120.420725 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -21.335 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: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -407.293138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.293138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.453701 (E_RNA) where: Base-Base interactions energy: -283.772 where: short stacking energy: -106.623 Base-Backbone interact. energy: -0.478 local terms energy: -123.202908 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -610.039992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.039992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.454500 (E_RNA) where: Base-Base interactions energy: -438.205 where: short stacking energy: -167.759 Base-Backbone interact. energy: -1.304 local terms energy: -170.945842 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -589.589868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.589868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.620497 (E_RNA) where: Base-Base interactions energy: -410.705 where: short stacking energy: -158.205 Base-Backbone interact. energy: 1.142 local terms energy: -180.057609 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -574.834456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.834456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.364336 (E_RNA) where: Base-Base interactions energy: -394.610 where: short stacking energy: -170.355 Base-Backbone interact. energy: 1.039 local terms energy: -181.793297 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -558.566622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.566622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.796445 (E_RNA) where: Base-Base interactions energy: -385.453 where: short stacking energy: -163.735 Base-Backbone interact. energy: -1.271 local terms energy: -172.071888 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -38.644 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -541.737842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.737842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.088426 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -158.394 Base-Backbone interact. energy: 3.452 local terms energy: -157.366810 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -524.785077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.785077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.856859 (E_RNA) where: Base-Base interactions energy: -386.810 where: short stacking energy: -145.329 Base-Backbone interact. energy: -1.580 local terms energy: -136.466300 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -34.819 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: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -466.338049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.338049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.742747 (E_RNA) where: Base-Base interactions energy: -315.522 where: short stacking energy: -133.548 Base-Backbone interact. energy: 0.064 local terms energy: -151.284739 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -33.664 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: 228 Temperature: 1.250000 Total energy: -471.498043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.498043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.236587 (E_RNA) where: Base-Base interactions energy: -329.000 where: short stacking energy: -131.624 Base-Backbone interact. energy: -1.181 local terms energy: -142.055703 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -29.412 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -422.641550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.641550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.886453 (E_RNA) where: Base-Base interactions energy: -280.418 where: short stacking energy: -110.371 Base-Backbone interact. energy: -0.760 local terms energy: -141.708535 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -19.986 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: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -397.747310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.747310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.682753 (E_RNA) where: Base-Base interactions energy: -278.577 where: short stacking energy: -101.902 Base-Backbone interact. energy: -3.593 local terms energy: -116.513174 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -599.625815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.625815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.694620 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -162.965 Base-Backbone interact. energy: 0.102 local terms energy: -184.842790 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -50.490 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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -589.140427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.140427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.493167 (E_RNA) where: Base-Base interactions energy: -400.547 where: short stacking energy: -157.508 Base-Backbone interact. energy: 0.151 local terms energy: -189.097163 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -580.470980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.470980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.796169 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.553 local terms energy: -193.563937 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -565.914073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.914073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.178133 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.888 local terms energy: -166.161154 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -550.970162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.970162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.302203 (E_RNA) where: Base-Base interactions energy: -373.253 where: short stacking energy: -153.528 Base-Backbone interact. energy: -1.315 local terms energy: -176.734102 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -39.594 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: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -488.290266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.290266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.429573 (E_RNA) where: Base-Base interactions energy: -328.136 where: short stacking energy: -134.195 Base-Backbone interact. energy: -0.654 local terms energy: -159.639502 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -475.529281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.529281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.677979 (E_RNA) where: Base-Base interactions energy: -323.568 where: short stacking energy: -132.634 Base-Backbone interact. energy: 2.740 local terms energy: -154.850086 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -36.943 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: 229 Temperature: 1.250000 Total energy: -463.586035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.586035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.070218 (E_RNA) where: Base-Base interactions energy: -316.215 where: short stacking energy: -128.600 Base-Backbone interact. energy: -1.068 local terms energy: -146.786992 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -28.210 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -414.275310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.275310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.362769 (E_RNA) where: Base-Base interactions energy: -272.362 where: short stacking energy: -115.392 Base-Backbone interact. energy: -1.741 local terms energy: -140.260652 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -26.630 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: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -397.208182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.208182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.138859 (E_RNA) where: Base-Base interactions energy: -270.881 where: short stacking energy: -111.715 Base-Backbone interact. energy: -0.726 local terms energy: -126.531486 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -627.450871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.450871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.987091 (E_RNA) where: Base-Base interactions energy: -432.607 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.947 local terms energy: -194.432992 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.558 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: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -591.613831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.613831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.833862 (E_RNA) where: Base-Base interactions energy: -400.303 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.887 local terms energy: -190.644171 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -576.230668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.230668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.418863 (E_RNA) where: Base-Base interactions energy: -401.183 where: short stacking energy: -163.897 Base-Backbone interact. energy: 0.586 local terms energy: -175.822462 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -44.505 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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -556.242326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.242326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.433877 (E_RNA) where: Base-Base interactions energy: -380.780 where: short stacking energy: -153.597 Base-Backbone interact. energy: -1.444 local terms energy: -174.209861 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -37.203 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: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -539.579936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.942085 (E_RNA) where: Base-Base interactions energy: -367.527 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.381 local terms energy: -172.033626 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -43.781 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -488.920068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.920068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.394450 (E_RNA) where: Base-Base interactions energy: -340.266 where: short stacking energy: -144.226 Base-Backbone interact. energy: 0.920 local terms energy: -150.048294 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -470.218548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.218548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.765563 (E_RNA) where: Base-Base interactions energy: -318.193 where: short stacking energy: -136.187 Base-Backbone interact. energy: -2.388 local terms energy: -150.184234 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -423.839699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.839699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.100218 (E_RNA) where: Base-Base interactions energy: -296.170 where: short stacking energy: -116.958 Base-Backbone interact. energy: 4.242 local terms energy: -132.172375 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -393.858973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.858973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.031288 (E_RNA) where: Base-Base interactions energy: -263.709 where: short stacking energy: -108.010 Base-Backbone interact. energy: 3.734 local terms energy: -134.057241 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -15.339 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: 230 Temperature: 1.350000 Total energy: -409.069169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.069169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.570998 (E_RNA) where: Base-Base interactions energy: -281.691 where: short stacking energy: -121.252 Base-Backbone interact. energy: 0.116 local terms energy: -127.996370 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -622.606246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.606246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.967378 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -168.291 Base-Backbone interact. energy: -2.674 local terms energy: -181.367556 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -45.188 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: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -589.934555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.934555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.939213 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -168.153 Base-Backbone interact. energy: -2.355 local terms energy: -178.459232 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -567.753196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.753196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858936 (E_RNA) where: Base-Base interactions energy: -401.003 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.383 local terms energy: -166.472369 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -543.573524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.573524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.729687 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -145.560 Base-Backbone interact. energy: -1.020 local terms energy: -154.147344 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -533.413780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.413780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.944118 (E_RNA) where: Base-Base interactions energy: -374.772 where: short stacking energy: -161.567 Base-Backbone interact. energy: -1.173 local terms energy: -157.998587 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -40.919 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -497.071127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.071127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.586862 (E_RNA) where: Base-Base interactions energy: -343.348 where: short stacking energy: -147.518 Base-Backbone interact. energy: -0.945 local terms energy: -153.294689 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -471.951891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.951891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.509453 (E_RNA) where: Base-Base interactions energy: -331.394 where: short stacking energy: -135.996 Base-Backbone interact. energy: -0.499 local terms energy: -140.616606 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -436.383111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.383111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.473728 (E_RNA) where: Base-Base interactions energy: -298.803 where: short stacking energy: -127.268 Base-Backbone interact. energy: 0.363 local terms energy: -138.033474 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -22.706 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: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -394.540857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.540857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.726416 (E_RNA) where: Base-Base interactions energy: -267.562 where: short stacking energy: -110.378 Base-Backbone interact. energy: -0.931 local terms energy: -126.233808 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -11.174 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: 231 Temperature: 1.350000 Total energy: -418.992168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.992168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.235783 (E_RNA) where: Base-Base interactions energy: -288.177 where: short stacking energy: -114.944 Base-Backbone interact. energy: -0.821 local terms energy: -130.238117 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -26.019 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: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -610.802630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.802630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.950148 (E_RNA) where: Base-Base interactions energy: -420.843 where: short stacking energy: -184.367 Base-Backbone interact. energy: -0.816 local terms energy: -189.290807 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -618.294523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.294523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.650564 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -166.643 Base-Backbone interact. energy: -4.375 local terms energy: -189.419112 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -49.148 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: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -564.689940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.689940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776152 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -171.397 Base-Backbone interact. energy: -1.110 local terms energy: -161.105482 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -547.812253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.812253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.310814 (E_RNA) where: Base-Base interactions energy: -387.586 where: short stacking energy: -150.929 Base-Backbone interact. energy: 1.882 local terms energy: -162.607567 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -37.373 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: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -526.245499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.245499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.406570 (E_RNA) where: Base-Base interactions energy: -358.006 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.373 local terms energy: -168.027332 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -36.788 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: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -505.104701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.104701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.583674 (E_RNA) where: Base-Base interactions energy: -346.341 where: short stacking energy: -133.289 Base-Backbone interact. energy: -0.162 local terms energy: -159.080138 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -28.846 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: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -459.307023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.307023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.743318 (E_RNA) where: Base-Base interactions energy: -307.809 where: short stacking energy: -136.284 Base-Backbone interact. energy: 0.326 local terms energy: -152.260343 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -454.089286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.089286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.226884 (E_RNA) where: Base-Base interactions energy: -315.681 where: short stacking energy: -126.459 Base-Backbone interact. energy: 2.576 local terms energy: -141.121851 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -430.515223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.515223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.064916 (E_RNA) where: Base-Base interactions energy: -284.687 where: short stacking energy: -108.064 Base-Backbone interact. energy: -0.620 local terms energy: -145.758084 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -30.465 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: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -410.466466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.466466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.040465 (E_RNA) where: Base-Base interactions energy: -279.038 where: short stacking energy: -108.850 Base-Backbone interact. energy: 1.859 local terms energy: -133.861180 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -604.845917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.845917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.055656 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -172.855 Base-Backbone interact. energy: -1.920 local terms energy: -179.835021 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -597.352856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.562878 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -160.367 Base-Backbone interact. energy: -1.190 local terms energy: -179.219297 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -40.941 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: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -571.683509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.683509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.897120 (E_RNA) where: Base-Base interactions energy: -393.013 where: short stacking energy: -175.687 Base-Backbone interact. energy: 0.599 local terms energy: -179.482985 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -529.609173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.609173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.199234 (E_RNA) where: Base-Base interactions energy: -374.875 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.652 local terms energy: -154.672240 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -519.839340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.839340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.316637 (E_RNA) where: Base-Base interactions energy: -346.791 where: short stacking energy: -135.652 Base-Backbone interact. energy: 2.073 local terms energy: -175.598975 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -501.037553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.037553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.136242 (E_RNA) where: Base-Base interactions energy: -345.299 where: short stacking energy: -130.754 Base-Backbone interact. energy: 0.025 local terms energy: -155.862266 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -462.169053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.169053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.350931 (E_RNA) where: Base-Base interactions energy: -313.819 where: short stacking energy: -125.367 Base-Backbone interact. energy: -3.155 local terms energy: -145.376432 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -424.200624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.200624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.397102 (E_RNA) where: Base-Base interactions energy: -279.899 where: short stacking energy: -118.150 Base-Backbone interact. energy: 0.607 local terms energy: -145.105450 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -413.526523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.526523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.743634 (E_RNA) where: Base-Base interactions energy: -284.291 where: short stacking energy: -114.393 Base-Backbone interact. energy: -1.578 local terms energy: -129.875069 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 2.217 (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: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -383.322966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.322966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.935517 (E_RNA) where: Base-Base interactions energy: -249.998 where: short stacking energy: -102.056 Base-Backbone interact. energy: 1.868 local terms energy: -135.805144 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -628.746968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.746968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.965582 (E_RNA) where: Base-Base interactions energy: -441.915 where: short stacking energy: -179.018 Base-Backbone interact. energy: 2.633 local terms energy: -189.683310 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.502 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: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -597.302345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452052 (E_RNA) where: Base-Base interactions energy: -412.901 where: short stacking energy: -167.014 Base-Backbone interact. energy: 0.253 local terms energy: -184.803347 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -560.196079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.196079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.286455 (E_RNA) where: Base-Base interactions energy: -388.894 where: short stacking energy: -157.413 Base-Backbone interact. energy: 0.384 local terms energy: -171.775786 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -34.303 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: 234 Temperature: 1.050000 Total energy: -550.201306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.201306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.429496 (E_RNA) where: Base-Base interactions energy: -372.477 where: short stacking energy: -163.828 Base-Backbone interact. energy: -1.604 local terms energy: -176.349010 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -41.378 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -518.335333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.335333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.426473 (E_RNA) where: Base-Base interactions energy: -360.714 where: short stacking energy: -154.024 Base-Backbone interact. energy: -1.543 local terms energy: -156.170279 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -496.505355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.505355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.697574 (E_RNA) where: Base-Base interactions energy: -337.243 where: short stacking energy: -143.546 Base-Backbone interact. energy: -0.197 local terms energy: -160.257716 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -431.528871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.528871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.568462 (E_RNA) where: Base-Base interactions energy: -289.871 where: short stacking energy: -109.341 Base-Backbone interact. energy: -1.666 local terms energy: -140.031406 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -24.172 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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -415.425190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.425190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.987437 (E_RNA) where: Base-Base interactions energy: -280.129 where: short stacking energy: -109.955 Base-Backbone interact. energy: -1.730 local terms energy: -134.129027 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -458.501346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.501346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.680642 (E_RNA) where: Base-Base interactions energy: -316.787 where: short stacking energy: -119.295 Base-Backbone interact. energy: -0.322 local terms energy: -141.572030 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -30.141 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: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -411.214280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.214280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.312428 (E_RNA) where: Base-Base interactions energy: -283.458 where: short stacking energy: -101.680 Base-Backbone interact. energy: -0.332 local terms energy: -127.522235 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -19.378 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: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -610.484789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.484789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.020778 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -169.247 Base-Backbone interact. energy: -4.440 local terms energy: -173.545502 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -44.577 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: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -601.763133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.763133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.097762 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -180.508 Base-Backbone interact. energy: -0.275 local terms energy: -182.281416 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -559.019746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.019746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.126622 (E_RNA) where: Base-Base interactions energy: -387.027 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.167 local terms energy: -171.933036 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -35.900 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: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -553.052865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.052865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.268456 (E_RNA) where: Base-Base interactions energy: -381.245 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.288 local terms energy: -171.735408 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -563.447154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.447154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.570512 (E_RNA) where: Base-Base interactions energy: -399.550 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.505 local terms energy: -163.515552 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -449.388283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.388283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.495579 (E_RNA) where: Base-Base interactions energy: -314.741 where: short stacking energy: -121.737 Base-Backbone interact. energy: 0.014 local terms energy: -134.768233 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -18.722 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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -478.324928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.324928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.714182 (E_RNA) where: Base-Base interactions energy: -328.748 where: short stacking energy: -128.149 Base-Backbone interact. energy: -1.392 local terms energy: -148.573471 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -32.857 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: 235 Temperature: 1.250000 Total energy: -459.846233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.846233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.228312 (E_RNA) where: Base-Base interactions energy: -311.103 where: short stacking energy: -131.300 Base-Backbone interact. energy: -0.345 local terms energy: -148.780583 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -422.162848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.162848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.528536 (E_RNA) where: Base-Base interactions energy: -287.162 where: short stacking energy: -116.175 Base-Backbone interact. energy: 2.733 local terms energy: -138.099036 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -386.450419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.450419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.939007 (E_RNA) where: Base-Base interactions energy: -261.899 where: short stacking energy: -105.888 Base-Backbone interact. energy: -1.309 local terms energy: -123.731087 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -16.928 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -604.298634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.298634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.828938 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -169.983 Base-Backbone interact. energy: -1.688 local terms energy: -185.529764 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -45.733 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: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -598.727777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.727777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.311936 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.417 local terms energy: -172.986834 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -38.623 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -561.357894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.357894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.562337 (E_RNA) where: Base-Base interactions energy: -389.875 where: short stacking energy: -154.734 Base-Backbone interact. energy: 1.943 local terms energy: -173.629875 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -37.335 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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -549.596836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.744002 (E_RNA) where: Base-Base interactions energy: -390.177 where: short stacking energy: -143.625 Base-Backbone interact. energy: -1.099 local terms energy: -158.467100 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -546.793639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.793639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.871573 (E_RNA) where: Base-Base interactions energy: -381.554 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.320 local terms energy: -164.996998 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -457.424066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.424066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.553887 (E_RNA) where: Base-Base interactions energy: -301.331 where: short stacking energy: -126.121 Base-Backbone interact. energy: -0.642 local terms energy: -155.580243 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -32.450 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: 236 Temperature: 1.200000 Total energy: -491.951758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.951758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.405615 (E_RNA) where: Base-Base interactions energy: -334.332 where: short stacking energy: -133.323 Base-Backbone interact. energy: -0.964 local terms energy: -157.109883 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -26.175 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: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -469.949115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.949115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.121184 (E_RNA) where: Base-Base interactions energy: -320.033 where: short stacking energy: -122.122 Base-Backbone interact. energy: -1.143 local terms energy: -148.945673 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -29.183 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: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -409.132585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.132585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.472942 (E_RNA) where: Base-Base interactions energy: -283.975 where: short stacking energy: -116.222 Base-Backbone interact. energy: -0.869 local terms energy: -124.628491 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -396.936202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.936202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.604793 (E_RNA) where: Base-Base interactions energy: -269.977 where: short stacking energy: -119.873 Base-Backbone interact. energy: -0.967 local terms energy: -126.660484 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -24.728 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: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -619.075518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.075518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.228667 (E_RNA) where: Base-Base interactions energy: -421.943 where: short stacking energy: -186.558 Base-Backbone interact. energy: -3.329 local terms energy: -193.956268 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -48.732 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: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -602.258012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.258012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.350019 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -163.884 Base-Backbone interact. energy: -2.848 local terms energy: -169.879009 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -541.367607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.367607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.483585 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.755 local terms energy: -161.136933 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -30.252 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: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -550.391621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.391621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.738622 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.799 local terms energy: -158.050697 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -539.563103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.563103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.700601 (E_RNA) where: Base-Base interactions energy: -382.642 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.281 local terms energy: -156.777377 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -509.418596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.418596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.528661 (E_RNA) where: Base-Base interactions energy: -344.591 where: short stacking energy: -141.963 Base-Backbone interact. energy: -0.980 local terms energy: -163.957501 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -444.055134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.055134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.436294 (E_RNA) where: Base-Base interactions energy: -288.337 where: short stacking energy: -129.677 Base-Backbone interact. energy: -1.738 local terms energy: -154.362055 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -425.706384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.706384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.907639 (E_RNA) where: Base-Base interactions energy: -296.900 where: short stacking energy: -130.107 Base-Backbone interact. energy: 2.849 local terms energy: -131.856685 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -26.074 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: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -410.001452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.001452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.251578 (E_RNA) where: Base-Base interactions energy: -278.537 where: short stacking energy: -121.763 Base-Backbone interact. energy: -2.947 local terms energy: -128.767381 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -397.762205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.762205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.058788 (E_RNA) where: Base-Base interactions energy: -273.201 where: short stacking energy: -109.878 Base-Backbone interact. energy: -0.874 local terms energy: -123.983641 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -18.300 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: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -609.033979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.033979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606636 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -179.548 Base-Backbone interact. energy: 6.491 local terms energy: -188.143903 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -605.406902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.406902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.606146 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.558 local terms energy: -176.363835 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -593.473314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.473314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574288 (E_RNA) where: Base-Base interactions energy: -414.100 where: short stacking energy: -172.921 Base-Backbone interact. energy: -2.560 local terms energy: -176.914921 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -551.853128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.151746 (E_RNA) where: Base-Base interactions energy: -381.658 where: short stacking energy: -150.330 Base-Backbone interact. energy: 1.734 local terms energy: -172.227464 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -567.660938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.660938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.873112 (E_RNA) where: Base-Base interactions energy: -383.571 where: short stacking energy: -160.020 Base-Backbone interact. energy: -1.157 local terms energy: -183.144934 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -493.534250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.534250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.759392 (E_RNA) where: Base-Base interactions energy: -340.151 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.490 local terms energy: -153.117646 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -451.804271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.804271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.246958 (E_RNA) where: Base-Base interactions energy: -318.862 where: short stacking energy: -124.890 Base-Backbone interact. energy: -0.911 local terms energy: -132.473246 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -12.916 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -445.214907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.214907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.423876 (E_RNA) where: Base-Base interactions energy: -291.000 where: short stacking energy: -123.395 Base-Backbone interact. energy: 0.740 local terms energy: -155.163784 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -28.908 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: 238 Temperature: 1.300000 Total energy: -418.304532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.304532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.431822 (E_RNA) where: Base-Base interactions energy: -282.694 where: short stacking energy: -114.391 Base-Backbone interact. energy: 0.786 local terms energy: -136.523373 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -17.409 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: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -396.157881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.157881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.793572 (E_RNA) where: Base-Base interactions energy: -263.284 where: short stacking energy: -105.484 Base-Backbone interact. energy: -0.400 local terms energy: -133.109819 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -608.234378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.234378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.355234 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -174.824 Base-Backbone interact. energy: 2.818 local terms energy: -194.218411 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -44.607 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -581.452823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.452823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.660032 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.829 local terms energy: -166.669106 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -580.766953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.766953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.986138 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -164.834 Base-Backbone interact. energy: -1.945 local terms energy: -161.198744 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -533.358030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.358030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.922542 (E_RNA) where: Base-Base interactions energy: -367.374 where: short stacking energy: -158.391 Base-Backbone interact. energy: -2.430 local terms energy: -164.118583 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -40.137 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: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -539.100711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.100711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.305272 (E_RNA) where: Base-Base interactions energy: -376.397 where: short stacking energy: -154.261 Base-Backbone interact. energy: -1.495 local terms energy: -161.413329 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -498.540857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.540857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.691298 (E_RNA) where: Base-Base interactions energy: -345.558 where: short stacking energy: -138.556 Base-Backbone interact. energy: -1.659 local terms energy: -151.475064 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -34.946 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: 239 Temperature: 1.200000 Total energy: -455.372673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.372673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.865936 (E_RNA) where: Base-Base interactions energy: -314.590 where: short stacking energy: -127.458 Base-Backbone interact. energy: -0.794 local terms energy: -140.481395 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -429.499040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.499040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.095256 (E_RNA) where: Base-Base interactions energy: -288.704 where: short stacking energy: -131.176 Base-Backbone interact. energy: 1.723 local terms energy: -143.114245 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -430.281867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.281867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.532451 (E_RNA) where: Base-Base interactions energy: -283.870 where: short stacking energy: -124.047 Base-Backbone interact. energy: -1.016 local terms energy: -145.646734 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -414.343892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.343892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.824179 (E_RNA) where: Base-Base interactions energy: -296.111 where: short stacking energy: -115.149 Base-Backbone interact. energy: 0.459 local terms energy: -119.172307 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -603.155836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.155836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.310213 (E_RNA) where: Base-Base interactions energy: -413.662 where: short stacking energy: -182.258 Base-Backbone interact. energy: -0.787 local terms energy: -188.861316 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -580.192112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.192112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.394486 (E_RNA) where: Base-Base interactions energy: -402.109 where: short stacking energy: -166.305 Base-Backbone interact. energy: -3.794 local terms energy: -174.491582 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -43.069 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: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -609.219861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.219861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.552482 (E_RNA) where: Base-Base interactions energy: -435.329 where: short stacking energy: -169.779 Base-Backbone interact. energy: 0.331 local terms energy: -174.554074 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -559.048058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.048058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.118033 (E_RNA) where: Base-Base interactions energy: -399.347 where: short stacking energy: -156.102 Base-Backbone interact. energy: -1.023 local terms energy: -158.748328 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -40.754 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: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -557.148566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.148566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.492408 (E_RNA) where: Base-Base interactions energy: -388.214 where: short stacking energy: -166.549 Base-Backbone interact. energy: 0.138 local terms energy: -169.415958 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -42.349 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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -523.386352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.386352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.712464 (E_RNA) where: Base-Base interactions energy: -366.690 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.093 local terms energy: -156.929482 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -42.862 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -417.110372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.110372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.331111 (E_RNA) where: Base-Base interactions energy: -283.475 where: short stacking energy: -115.718 Base-Backbone interact. energy: 0.737 local terms energy: -134.593778 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -420.580374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.580374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.197531 (E_RNA) where: Base-Base interactions energy: -285.553 where: short stacking energy: -122.906 Base-Backbone interact. energy: 0.018 local terms energy: -135.661876 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -29.773 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: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -417.678687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.678687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.902239 (E_RNA) where: Base-Base interactions energy: -280.272 where: short stacking energy: -121.993 Base-Backbone interact. energy: -1.512 local terms energy: -136.119061 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -22.528 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: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -438.025330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.025330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.399868 (E_RNA) where: Base-Base interactions energy: -301.468 where: short stacking energy: -123.885 Base-Backbone interact. energy: -1.208 local terms energy: -137.723520 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -610.771734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.771734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.983523 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -182.210 Base-Backbone interact. energy: -0.931 local terms energy: -185.636356 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -44.947 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -612.522926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.522926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.614072 (E_RNA) where: Base-Base interactions energy: -435.305 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.514 local terms energy: -176.795044 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -579.371581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.371581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.986526 (E_RNA) where: Base-Base interactions energy: -399.104 where: short stacking energy: -155.844 Base-Backbone interact. energy: 0.753 local terms energy: -181.635675 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -43.061 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: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -545.348579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.348579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.619515 (E_RNA) where: Base-Base interactions energy: -378.003 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.967 local terms energy: -166.649525 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -39.435 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: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -544.517583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.517583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.292324 (E_RNA) where: Base-Base interactions energy: -372.629 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.282 local terms energy: -172.380373 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -502.551770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.551770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.926149 (E_RNA) where: Base-Base interactions energy: -351.312 where: short stacking energy: -145.478 Base-Backbone interact. energy: 0.396 local terms energy: -152.010138 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -35.187 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -427.322464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.322464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.469905 (E_RNA) where: Base-Base interactions energy: -280.030 where: short stacking energy: -114.835 Base-Backbone interact. energy: 1.096 local terms energy: -148.536167 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -437.049521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.049521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.229107 (E_RNA) where: Base-Base interactions energy: -302.744 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.745 local terms energy: -133.740252 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -26.668 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: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -429.463426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.463426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.515276 (E_RNA) where: Base-Base interactions energy: -280.979 where: short stacking energy: -113.851 Base-Backbone interact. energy: 0.158 local terms energy: -148.694466 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -20.257 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -412.153716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.153716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.993417 (E_RNA) where: Base-Base interactions energy: -285.292 where: short stacking energy: -96.410 Base-Backbone interact. energy: 1.362 local terms energy: -129.062781 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -601.596344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.596344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.840043 (E_RNA) where: Base-Base interactions energy: -427.394 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.951 local terms energy: -173.495450 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -38.525 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: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -604.876890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.876890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.961977 (E_RNA) where: Base-Base interactions energy: -429.448 where: short stacking energy: -170.912 Base-Backbone interact. energy: -3.815 local terms energy: -171.699055 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -565.447313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.447313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.853042 (E_RNA) where: Base-Base interactions energy: -393.900 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.696 local terms energy: -171.256657 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -552.909329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.909329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.105526 (E_RNA) where: Base-Base interactions energy: -392.403 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.952 local terms energy: -159.750247 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -544.611249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.611249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.775584 (E_RNA) where: Base-Base interactions energy: -384.348 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.587 local terms energy: -159.841520 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -42.225 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -510.726541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.726541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.829122 (E_RNA) where: Base-Base interactions energy: -360.302 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.133 local terms energy: -150.394674 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -32.279 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: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -434.911497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.911497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.211879 (E_RNA) where: Base-Base interactions energy: -292.497 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.846 local terms energy: -141.869181 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -25.175 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: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -419.529059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.529059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.052263 (E_RNA) where: Base-Base interactions energy: -266.691 where: short stacking energy: -116.543 Base-Backbone interact. energy: -1.586 local terms energy: -151.775826 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -437.602539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.602539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.275698 (E_RNA) where: Base-Base interactions energy: -313.803 where: short stacking energy: -127.968 Base-Backbone interact. energy: 1.037 local terms energy: -125.509513 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -389.450747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.450747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.825798 (E_RNA) where: Base-Base interactions energy: -260.861 where: short stacking energy: -96.124 Base-Backbone interact. energy: -0.920 local terms energy: -128.044671 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -605.050391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.050391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.085476 (E_RNA) where: Base-Base interactions energy: -415.888 where: short stacking energy: -180.226 Base-Backbone interact. energy: 0.060 local terms energy: -189.256961 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -586.672549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.672549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.899728 (E_RNA) where: Base-Base interactions energy: -402.941 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.393 local terms energy: -183.565311 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -586.694644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.694644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001706 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -165.186 Base-Backbone interact. energy: -2.364 local terms energy: -173.616547 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -560.099610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.099610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.181275 (E_RNA) where: Base-Base interactions energy: -383.411 where: short stacking energy: -161.625 Base-Backbone interact. energy: 1.000 local terms energy: -177.770251 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -42.737 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: 243 Temperature: 1.100000 Total energy: -543.636963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.636963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.845348 (E_RNA) where: Base-Base interactions energy: -390.047 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.628 local terms energy: -153.170163 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -516.304162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.304162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.477504 (E_RNA) where: Base-Base interactions energy: -361.824 where: short stacking energy: -134.673 Base-Backbone interact. energy: -0.429 local terms energy: -154.224274 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -460.203273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.203273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.217453 (E_RNA) where: Base-Base interactions energy: -323.002 where: short stacking energy: -135.816 Base-Backbone interact. energy: 0.029 local terms energy: -137.244134 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -455.706899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.706899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.828698 (E_RNA) where: Base-Base interactions energy: -315.287 where: short stacking energy: -128.215 Base-Backbone interact. energy: 0.314 local terms energy: -140.855554 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -420.418913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.418913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.697746 (E_RNA) where: Base-Base interactions energy: -291.896 where: short stacking energy: -127.043 Base-Backbone interact. energy: -1.370 local terms energy: -127.431953 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -23.825 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -397.436646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.436646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.776792 (E_RNA) where: Base-Base interactions energy: -270.967 where: short stacking energy: -89.936 Base-Backbone interact. energy: -0.492 local terms energy: -126.318120 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -16.871 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -609.025636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.025636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.191192 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -171.235 Base-Backbone interact. energy: -1.234 local terms energy: -185.165062 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -591.894868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.894868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.943122 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -176.430 Base-Backbone interact. energy: 0.879 local terms energy: -178.158315 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -601.693528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.693528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.820415 (E_RNA) where: Base-Base interactions energy: -434.425 where: short stacking energy: -162.305 Base-Backbone interact. energy: 4.431 local terms energy: -171.826656 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -531.869991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.869991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.364199 (E_RNA) where: Base-Base interactions energy: -380.054 where: short stacking energy: -155.850 Base-Backbone interact. energy: -1.337 local terms energy: -150.972520 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -34.570 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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -532.844608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.844608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.906247 (E_RNA) where: Base-Base interactions energy: -370.700 where: short stacking energy: -142.323 Base-Backbone interact. energy: -0.109 local terms energy: -162.097350 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -512.433608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.433608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.769383 (E_RNA) where: Base-Base interactions energy: -354.248 where: short stacking energy: -144.299 Base-Backbone interact. energy: -2.287 local terms energy: -156.234739 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -35.225 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: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -461.931305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.931305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.399114 (E_RNA) where: Base-Base interactions energy: -311.431 where: short stacking energy: -123.691 Base-Backbone interact. energy: -0.921 local terms energy: -150.046834 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -27.648 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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -448.478587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.478587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.756172 (E_RNA) where: Base-Base interactions energy: -301.104 where: short stacking energy: -128.972 Base-Backbone interact. energy: 0.630 local terms energy: -148.281758 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -422.125453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.125453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.133318 (E_RNA) where: Base-Base interactions energy: -295.289 where: short stacking energy: -109.369 Base-Backbone interact. energy: -0.767 local terms energy: -126.077735 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -21.569 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -391.556402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.556402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.583627 (E_RNA) where: Base-Base interactions energy: -260.193 where: short stacking energy: -103.587 Base-Backbone interact. energy: -1.166 local terms energy: -131.224869 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -610.396549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.396549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.573827 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -183.814 Base-Backbone interact. energy: -1.416 local terms energy: -190.181202 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -602.890883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.890883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.304725 (E_RNA) where: Base-Base interactions energy: -423.352 where: short stacking energy: -164.854 Base-Backbone interact. energy: -2.246 local terms energy: -177.706631 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -42.481 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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -571.953049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.953049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.236040 (E_RNA) where: Base-Base interactions energy: -393.167 where: short stacking energy: -165.065 Base-Backbone interact. energy: 2.072 local terms energy: -181.140462 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -556.341200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.341200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.594504 (E_RNA) where: Base-Base interactions energy: -379.893 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.349 local terms energy: -176.351767 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -44.106 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: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -520.743319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.743319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.213914 (E_RNA) where: Base-Base interactions energy: -365.664 where: short stacking energy: -142.129 Base-Backbone interact. energy: 1.497 local terms energy: -157.046718 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -518.785732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.785732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.850122 (E_RNA) where: Base-Base interactions energy: -353.796 where: short stacking energy: -148.708 Base-Backbone interact. energy: -1.265 local terms energy: -163.789804 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -38.486 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: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -471.383825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.383825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.162618 (E_RNA) where: Base-Base interactions energy: -324.842 where: short stacking energy: -133.066 Base-Backbone interact. energy: 0.502 local terms energy: -147.822074 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -434.607445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.607445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.691110 (E_RNA) where: Base-Base interactions energy: -298.320 where: short stacking energy: -117.946 Base-Backbone interact. energy: -1.180 local terms energy: -135.191209 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -26.590 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: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -404.954591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.954591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.590469 (E_RNA) where: Base-Base interactions energy: -279.060 where: short stacking energy: -109.791 Base-Backbone interact. energy: -1.189 local terms energy: -125.341400 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -423.908397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.908397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.143942 (E_RNA) where: Base-Base interactions energy: -299.128 where: short stacking energy: -119.340 Base-Backbone interact. energy: -1.653 local terms energy: -123.363105 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -608.255812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.255812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.755855 (E_RNA) where: Base-Base interactions energy: -427.376 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.093 local terms energy: -181.287130 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -600.877469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.877469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.540665 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -174.453 Base-Backbone interact. energy: -1.108 local terms energy: -183.565243 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -46.749 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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -561.419171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.419171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762270 (E_RNA) where: Base-Base interactions energy: -394.039 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.201 local terms energy: -167.522533 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -539.507214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.507214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.687790 (E_RNA) where: Base-Base interactions energy: -381.758 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.784 local terms energy: -157.145616 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -532.716524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.716524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.924532 (E_RNA) where: Base-Base interactions energy: -378.144 where: short stacking energy: -160.126 Base-Backbone interact. energy: -1.158 local terms energy: -153.622078 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -506.185830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.185830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.547686 (E_RNA) where: Base-Base interactions energy: -371.555 where: short stacking energy: -133.546 Base-Backbone interact. energy: -1.336 local terms energy: -133.656665 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -30.958 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: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -403.042401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.042401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.551034 (E_RNA) where: Base-Base interactions energy: -288.346 where: short stacking energy: -117.662 Base-Backbone interact. energy: 0.557 local terms energy: -115.762183 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -19.590 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -436.800479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.800479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.348781 (E_RNA) where: Base-Base interactions energy: -303.695 where: short stacking energy: -118.913 Base-Backbone interact. energy: -0.313 local terms energy: -133.340923 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -19.852 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: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -391.898184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.898184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.380227 (E_RNA) where: Base-Base interactions energy: -255.212 where: short stacking energy: -102.387 Base-Backbone interact. energy: -1.383 local terms energy: -135.785260 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -14.562 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: 246 Temperature: 1.350000 Total energy: -383.459208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.459208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.738679 (E_RNA) where: Base-Base interactions energy: -255.105 where: short stacking energy: -95.951 Base-Backbone interact. energy: -1.637 local terms energy: -126.996347 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -20.658 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: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -632.027719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.027719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.209817 (E_RNA) where: Base-Base interactions energy: -445.270 where: short stacking energy: -174.235 Base-Backbone interact. energy: -3.539 local terms energy: -183.401317 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -48.551 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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -592.633796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.633796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139330 (E_RNA) where: Base-Base interactions energy: -406.560 where: short stacking energy: -174.598 Base-Backbone interact. energy: -1.542 local terms energy: -185.037372 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -573.493622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.493622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.622833 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.546 local terms energy: -169.331367 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -544.845898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.845898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.880355 (E_RNA) where: Base-Base interactions energy: -376.187 where: short stacking energy: -150.989 Base-Backbone interact. energy: 2.356 local terms energy: -171.049091 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -519.063374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.063374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.228242 (E_RNA) where: Base-Base interactions energy: -356.050 where: short stacking energy: -147.929 Base-Backbone interact. energy: 7.105 local terms energy: -170.283692 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -507.583352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.583352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.764585 (E_RNA) where: Base-Base interactions energy: -353.589 where: short stacking energy: -128.131 Base-Backbone interact. energy: -0.135 local terms energy: -154.040141 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -27.620 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: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -428.371404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.371404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.614537 (E_RNA) where: Base-Base interactions energy: -274.619 where: short stacking energy: -121.208 Base-Backbone interact. energy: -2.481 local terms energy: -151.514346 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -31.557 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: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -457.951343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.951343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.691404 (E_RNA) where: Base-Base interactions energy: -303.765 where: short stacking energy: -127.697 Base-Backbone interact. energy: -1.758 local terms energy: -153.168048 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -26.718 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: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -409.056338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.056338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.946244 (E_RNA) where: Base-Base interactions energy: -274.859 where: short stacking energy: -112.945 Base-Backbone interact. energy: 1.070 local terms energy: -136.156799 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -380.484935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.484935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.968927 (E_RNA) where: Base-Base interactions energy: -280.285 where: short stacking energy: -109.015 Base-Backbone interact. energy: -0.206 local terms energy: -100.478614 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -19.510 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: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -619.214908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.214908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.503631 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -172.220 Base-Backbone interact. energy: -0.949 local terms energy: -181.625157 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -599.363433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.363433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.730965 (E_RNA) where: Base-Base interactions energy: -419.989 where: short stacking energy: -173.613 Base-Backbone interact. energy: 1.783 local terms energy: -181.524425 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -580.004597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.004597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088516 (E_RNA) where: Base-Base interactions energy: -399.756 where: short stacking energy: -162.884 Base-Backbone interact. energy: 2.077 local terms energy: -182.409942 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -541.561346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.561346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.799267 (E_RNA) where: Base-Base interactions energy: -371.877 where: short stacking energy: -126.978 Base-Backbone interact. energy: -2.590 local terms energy: -167.332278 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -516.094532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.094532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.253063 (E_RNA) where: Base-Base interactions energy: -340.195 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.495 local terms energy: -175.563075 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -37.985 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: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -506.975962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.975962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.205250 (E_RNA) where: Base-Base interactions energy: -346.624 where: short stacking energy: -142.323 Base-Backbone interact. energy: -0.920 local terms energy: -159.660519 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -443.152427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.152427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.448531 (E_RNA) where: Base-Base interactions energy: -289.675 where: short stacking energy: -113.511 Base-Backbone interact. energy: -1.706 local terms energy: -152.067720 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -455.231960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.231960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.705124 (E_RNA) where: Base-Base interactions energy: -311.025 where: short stacking energy: -128.302 Base-Backbone interact. energy: 1.017 local terms energy: -145.697083 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -433.868565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.868565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.001306 (E_RNA) where: Base-Base interactions energy: -310.821 where: short stacking energy: -112.362 Base-Backbone interact. energy: 1.484 local terms energy: -124.664729 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -401.525122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.525122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.988521 (E_RNA) where: Base-Base interactions energy: -271.497 where: short stacking energy: -108.830 Base-Backbone interact. energy: 0.047 local terms energy: -130.538380 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -615.999588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.999588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.108807 (E_RNA) where: Base-Base interactions energy: -440.825 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.280 local terms energy: -175.003100 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -44.902 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -598.735004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.735004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.753350 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -169.759 Base-Backbone interact. energy: -1.133 local terms energy: -184.130052 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -563.475906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556681 (E_RNA) where: Base-Base interactions energy: -404.303 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.211 local terms energy: -159.042391 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -536.802458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.802458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.894047 (E_RNA) where: Base-Base interactions energy: -390.194 where: short stacking energy: -154.862 Base-Backbone interact. energy: 0.337 local terms energy: -147.037271 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -529.611366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.611366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.937550 (E_RNA) where: Base-Base interactions energy: -378.660 where: short stacking energy: -144.776 Base-Backbone interact. energy: 1.664 local terms energy: -152.942049 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -36.029 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: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -456.578189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.578189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.668624 (E_RNA) where: Base-Base interactions energy: -308.992 where: short stacking energy: -127.756 Base-Backbone interact. energy: -0.727 local terms energy: -146.949294 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -507.722958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.722958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.428234 (E_RNA) where: Base-Base interactions energy: -346.229 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.759 local terms energy: -161.439300 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -474.389909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.389909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.787098 (E_RNA) where: Base-Base interactions energy: -321.923 where: short stacking energy: -130.661 Base-Backbone interact. energy: 0.069 local terms energy: -152.933596 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -414.314418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.314418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.678379 (E_RNA) where: Base-Base interactions energy: -273.331 where: short stacking energy: -108.384 Base-Backbone interact. energy: -0.353 local terms energy: -140.994749 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -386.526382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.526382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.747488 (E_RNA) where: Base-Base interactions energy: -268.197 where: short stacking energy: -113.135 Base-Backbone interact. energy: 0.919 local terms energy: -119.469398 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -605.550357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.550357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.844183 (E_RNA) where: Base-Base interactions energy: -414.580 where: short stacking energy: -161.384 Base-Backbone interact. energy: -1.712 local terms energy: -189.551800 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -44.541 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: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -588.580656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.580656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640704 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -174.107 Base-Backbone interact. energy: 1.344 local terms energy: -182.720604 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -44.814 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: 250 Temperature: 1.000000 Total energy: -542.722274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.722274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.045079 (E_RNA) where: Base-Base interactions energy: -385.352 where: short stacking energy: -152.447 Base-Backbone interact. energy: -1.285 local terms energy: -156.407781 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -558.613564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.613564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.759724 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.763 local terms energy: -163.788354 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -516.724817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.724817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.901697 (E_RNA) where: Base-Base interactions energy: -352.773 where: short stacking energy: -143.147 Base-Backbone interact. energy: -0.661 local terms energy: -163.467450 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -460.288191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.288191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.479341 (E_RNA) where: Base-Base interactions energy: -312.898 where: short stacking energy: -140.841 Base-Backbone interact. energy: -0.404 local terms energy: -147.177556 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -487.677236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.677236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.175122 (E_RNA) where: Base-Base interactions energy: -342.069 where: short stacking energy: -131.993 Base-Backbone interact. energy: -1.980 local terms energy: -144.126513 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -492.263556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.263556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.811165 (E_RNA) where: Base-Base interactions energy: -339.105 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.985 local terms energy: -152.721548 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -31.766 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: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -392.352339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.352339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.437490 (E_RNA) where: Base-Base interactions energy: -274.333 where: short stacking energy: -107.712 Base-Backbone interact. energy: -0.527 local terms energy: -117.577327 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -409.553738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.553738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.658564 (E_RNA) where: Base-Base interactions energy: -293.345 where: short stacking energy: -113.609 Base-Backbone interact. energy: 0.012 local terms energy: -116.325815 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -613.770790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.770790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.135666 (E_RNA) where: Base-Base interactions energy: -426.298 where: short stacking energy: -163.309 Base-Backbone interact. energy: -2.439 local terms energy: -185.398750 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -44.433 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: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -574.862392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.862392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.934308 (E_RNA) where: Base-Base interactions energy: -402.200 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.256 local terms energy: -172.478389 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -39.123 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: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -564.278468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.278468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436805 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -162.930 Base-Backbone interact. energy: -1.553 local terms energy: -169.532041 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -552.846828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.846828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.896536 (E_RNA) where: Base-Base interactions energy: -387.725 where: short stacking energy: -152.134 Base-Backbone interact. energy: -1.123 local terms energy: -164.048818 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -506.405974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.405974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.189122 (E_RNA) where: Base-Base interactions energy: -356.395 where: short stacking energy: -141.508 Base-Backbone interact. energy: -0.259 local terms energy: -150.535301 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -28.850 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: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -488.216498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.216498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.003746 (E_RNA) where: Base-Base interactions energy: -335.803 where: short stacking energy: -132.617 Base-Backbone interact. energy: 2.279 local terms energy: -155.479711 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -443.692907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.692907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.143917 (E_RNA) where: Base-Base interactions energy: -298.517 where: short stacking energy: -117.138 Base-Backbone interact. energy: -0.596 local terms energy: -145.030835 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -475.093553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.093553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.306395 (E_RNA) where: Base-Base interactions energy: -320.112 where: short stacking energy: -115.663 Base-Backbone interact. energy: -1.203 local terms energy: -153.991843 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -30.652 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: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -402.054679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.054679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.374292 (E_RNA) where: Base-Base interactions energy: -280.545 where: short stacking energy: -125.805 Base-Backbone interact. energy: 5.047 local terms energy: -126.876342 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -395.839495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.839495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.040047 (E_RNA) where: Base-Base interactions energy: -276.999 where: short stacking energy: -105.958 Base-Backbone interact. energy: -1.035 local terms energy: -118.006404 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -10.611 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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -597.318452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.318452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.599010 (E_RNA) where: Base-Base interactions energy: -414.157 where: short stacking energy: -179.873 Base-Backbone interact. energy: -1.027 local terms energy: -182.415292 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -593.172728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.172728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.233056 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -144.466 Base-Backbone interact. energy: 0.295 local terms energy: -178.535789 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -44.360 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -576.847593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.847593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898441 (E_RNA) where: Base-Base interactions energy: -403.481 where: short stacking energy: -158.519 Base-Backbone interact. energy: 0.493 local terms energy: -173.910143 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -553.815727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.815727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.115312 (E_RNA) where: Base-Base interactions energy: -384.677 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.223 local terms energy: -169.214804 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -35.168 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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -504.495757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.495757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.686791 (E_RNA) where: Base-Base interactions energy: -352.505 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.424 local terms energy: -151.757356 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -480.572501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.572501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.735278 (E_RNA) where: Base-Base interactions energy: -334.131 where: short stacking energy: -135.939 Base-Backbone interact. energy: 4.855 local terms energy: -151.459328 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -29.317 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: 252 Temperature: 1.200000 Total energy: -491.840690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.840690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.415953 (E_RNA) where: Base-Base interactions energy: -332.371 where: short stacking energy: -132.776 Base-Backbone interact. energy: -0.517 local terms energy: -159.527513 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -457.774560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.774560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.344512 (E_RNA) where: Base-Base interactions energy: -302.999 where: short stacking energy: -126.739 Base-Backbone interact. energy: -1.930 local terms energy: -153.415326 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -394.892974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.892974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.958394 (E_RNA) where: Base-Base interactions energy: -258.258 where: short stacking energy: -91.965 Base-Backbone interact. energy: 4.667 local terms energy: -141.367568 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -403.023768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.023768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.145014 (E_RNA) where: Base-Base interactions energy: -269.350 where: short stacking energy: -102.931 Base-Backbone interact. energy: 0.262 local terms energy: -134.057313 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -21.157 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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -612.142061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.142061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.360827 (E_RNA) where: Base-Base interactions energy: -422.703 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.601 local terms energy: -189.057473 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -47.311 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -596.798098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.798098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.311469 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -176.731 Base-Backbone interact. energy: -0.413 local terms energy: -186.390601 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -583.013964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.013964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.534411 (E_RNA) where: Base-Base interactions energy: -410.194 where: short stacking energy: -152.139 Base-Backbone interact. energy: -2.706 local terms energy: -170.634947 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -42.646 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: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -540.953669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.953669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.518220 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -154.531 Base-Backbone interact. energy: 4.217 local terms energy: -157.818719 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -29.897 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: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -514.740115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.740115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.231236 (E_RNA) where: Base-Base interactions energy: -350.282 where: short stacking energy: -142.837 Base-Backbone interact. energy: -0.707 local terms energy: -164.242696 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -509.747937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.747937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.922324 (E_RNA) where: Base-Base interactions energy: -363.521 where: short stacking energy: -128.252 Base-Backbone interact. energy: 0.765 local terms energy: -147.166059 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -30.830 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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -468.517969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.517969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.278919 (E_RNA) where: Base-Base interactions energy: -329.788 where: short stacking energy: -148.859 Base-Backbone interact. energy: 0.300 local terms energy: -139.790167 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -414.884705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.884705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.271427 (E_RNA) where: Base-Base interactions energy: -284.358 where: short stacking energy: -108.069 Base-Backbone interact. energy: 1.194 local terms energy: -132.106629 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -407.894631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.894631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.111970 (E_RNA) where: Base-Base interactions energy: -270.823 where: short stacking energy: -112.255 Base-Backbone interact. energy: -2.260 local terms energy: -135.028739 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -418.469541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.469541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.100265 (E_RNA) where: Base-Base interactions energy: -284.213 where: short stacking energy: -122.765 Base-Backbone interact. energy: 1.495 local terms energy: -136.382204 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -22.404 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -609.241887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.241887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.392947 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -182.078 Base-Backbone interact. energy: -1.765 local terms energy: -187.788423 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -581.816655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.004946 (E_RNA) where: Base-Base interactions energy: -410.671 where: short stacking energy: -170.811 Base-Backbone interact. energy: 1.788 local terms energy: -173.121752 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -42.997 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: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -562.842907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.842907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.914903 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.851 local terms energy: -177.980741 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -535.527029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.527029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.665907 (E_RNA) where: Base-Base interactions energy: -381.582 where: short stacking energy: -164.104 Base-Backbone interact. energy: 0.499 local terms energy: -154.582846 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -39.582 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: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -492.855468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.855468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.066689 (E_RNA) where: Base-Base interactions energy: -330.819 where: short stacking energy: -130.491 Base-Backbone interact. energy: -1.906 local terms energy: -160.340775 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -533.724962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.724962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.803108 (E_RNA) where: Base-Base interactions energy: -352.907 where: short stacking energy: -143.128 Base-Backbone interact. energy: -3.361 local terms energy: -177.535044 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -492.522587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.522587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.821398 (E_RNA) where: Base-Base interactions energy: -347.283 where: short stacking energy: -136.863 Base-Backbone interact. energy: -0.346 local terms energy: -145.192813 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -416.038097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.038097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.178825 (E_RNA) where: Base-Base interactions energy: -288.998 where: short stacking energy: -113.954 Base-Backbone interact. energy: 0.434 local terms energy: -127.614300 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -443.481815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.481815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.893272 (E_RNA) where: Base-Base interactions energy: -318.040 where: short stacking energy: -125.026 Base-Backbone interact. energy: -0.829 local terms energy: -125.024438 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -405.937753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.937753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.718988 (E_RNA) where: Base-Base interactions energy: -279.341 where: short stacking energy: -124.452 Base-Backbone interact. energy: -1.213 local terms energy: -126.164994 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -24.503 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -601.663142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.663142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.048768 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -171.199 Base-Backbone interact. energy: 1.077 local terms energy: -180.083840 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -584.833057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.833057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.890035 (E_RNA) where: Base-Base interactions energy: -412.788 where: short stacking energy: -179.754 Base-Backbone interact. energy: 1.396 local terms energy: -173.498120 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -575.157775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.280226 (E_RNA) where: Base-Base interactions energy: -397.799 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.504 local terms energy: -176.976861 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -550.177149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.177149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.623882 (E_RNA) where: Base-Base interactions energy: -386.822 where: short stacking energy: -157.392 Base-Backbone interact. energy: -2.468 local terms energy: -161.333730 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -504.872176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.872176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.310394 (E_RNA) where: Base-Base interactions energy: -345.522 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.801 local terms energy: -158.987089 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -35.977 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: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -520.977311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.977311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.193823 (E_RNA) where: Base-Base interactions energy: -366.201 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.628 local terms energy: -154.364333 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -499.246545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.246545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.439050 (E_RNA) where: Base-Base interactions energy: -354.893 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.512 local terms energy: -144.033656 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -439.522802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.522802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.189825 (E_RNA) where: Base-Base interactions energy: -292.557 where: short stacking energy: -130.383 Base-Backbone interact. energy: -0.553 local terms energy: -147.079620 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -402.347628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.347628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.659151 (E_RNA) where: Base-Base interactions energy: -278.874 where: short stacking energy: -101.356 Base-Backbone interact. energy: -1.066 local terms energy: -122.718706 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -19.495 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: 255 Temperature: 1.350000 Total energy: -385.516606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.516606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.819699 (E_RNA) where: Base-Base interactions energy: -252.964 where: short stacking energy: -100.286 Base-Backbone interact. energy: -0.134 local terms energy: -132.720834 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -618.342522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.342522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.410626 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -182.489 Base-Backbone interact. energy: -0.475 local terms energy: -188.310123 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -590.416996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.416996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.464929 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.944 local terms energy: -172.618738 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -572.286198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.354880 (E_RNA) where: Base-Base interactions energy: -391.791 where: short stacking energy: -162.134 Base-Backbone interact. energy: -2.676 local terms energy: -177.887492 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -522.109828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.109828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.606886 (E_RNA) where: Base-Base interactions energy: -362.137 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.553 local terms energy: -159.917286 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -40.570 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: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -531.072011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.072011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.361725 (E_RNA) where: Base-Base interactions energy: -360.599 where: short stacking energy: -152.282 Base-Backbone interact. energy: -1.005 local terms energy: -169.757561 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -38.700 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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -484.250438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.250438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.263938 (E_RNA) where: Base-Base interactions energy: -343.511 where: short stacking energy: -142.069 Base-Backbone interact. energy: 0.257 local terms energy: -141.009297 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -30.831 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: 256 Temperature: 1.200000 Total energy: -476.495853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.495853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.782024 (E_RNA) where: Base-Base interactions energy: -333.071 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.041 local terms energy: -143.670259 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -33.425 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: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -465.046716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.046716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.402852 (E_RNA) where: Base-Base interactions energy: -325.450 where: short stacking energy: -128.212 Base-Backbone interact. energy: -1.343 local terms energy: -138.609428 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -399.836103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.836103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.924354 (E_RNA) where: Base-Base interactions energy: -264.997 where: short stacking energy: -114.238 Base-Backbone interact. energy: -1.269 local terms energy: -133.658415 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -13.339 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: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -383.551235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.551235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.089454 (E_RNA) where: Base-Base interactions energy: -239.204 where: short stacking energy: -98.967 Base-Backbone interact. energy: -1.002 local terms energy: -143.884147 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -614.366547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.366547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.688249 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -177.930 Base-Backbone interact. energy: -0.500 local terms energy: -194.960279 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -596.207470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.207470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348085 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -170.314 Base-Backbone interact. energy: -1.185 local terms energy: -180.829412 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -568.983337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.983337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.055779 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -170.646 Base-Backbone interact. energy: 2.558 local terms energy: -163.926000 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -545.116775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.116775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.575727 (E_RNA) where: Base-Base interactions energy: -393.039 where: short stacking energy: -157.637 Base-Backbone interact. energy: 0.334 local terms energy: -152.870660 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -536.203772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.203772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.358752 (E_RNA) where: Base-Base interactions energy: -364.954 where: short stacking energy: -140.661 Base-Backbone interact. energy: -0.773 local terms energy: -170.631473 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -482.050381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.050381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.358474 (E_RNA) where: Base-Base interactions energy: -329.145 where: short stacking energy: -136.274 Base-Backbone interact. energy: 0.794 local terms energy: -154.007961 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -478.369439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.369439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.592849 (E_RNA) where: Base-Base interactions energy: -333.634 where: short stacking energy: -131.399 Base-Backbone interact. energy: 0.959 local terms energy: -145.918234 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -28.842 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: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -403.825764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.825764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.946808 (E_RNA) where: Base-Base interactions energy: -264.934 where: short stacking energy: -115.053 Base-Backbone interact. energy: 0.562 local terms energy: -139.574785 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -22.977 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: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -478.983718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.983718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.170833 (E_RNA) where: Base-Base interactions energy: -340.910 where: short stacking energy: -150.705 Base-Backbone interact. energy: 2.094 local terms energy: -140.354049 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -30.643 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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -406.687284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.687284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.957199 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -121.137 Base-Backbone interact. energy: -0.166 local terms energy: -134.856398 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -26.842 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: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -609.774182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.774182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.274475 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -176.546 Base-Backbone interact. energy: -0.572 local terms energy: -190.599663 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -583.821304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.821304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.030464 (E_RNA) where: Base-Base interactions energy: -403.434 where: short stacking energy: -171.844 Base-Backbone interact. energy: -1.881 local terms energy: -178.715914 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -559.072268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.072268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204177 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -146.310 Base-Backbone interact. energy: -0.948 local terms energy: -164.735144 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -39.275 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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -554.088975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.088975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.590589 (E_RNA) where: Base-Base interactions energy: -396.305 where: short stacking energy: -155.997 Base-Backbone interact. energy: -1.699 local terms energy: -156.586195 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -535.205193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.205193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.322951 (E_RNA) where: Base-Base interactions energy: -366.759 where: short stacking energy: -155.613 Base-Backbone interact. energy: 0.125 local terms energy: -168.688919 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -41.338 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: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -466.369353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.369353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.520335 (E_RNA) where: Base-Base interactions energy: -326.849 where: short stacking energy: -135.055 Base-Backbone interact. energy: 0.147 local terms energy: -139.818388 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -26.737 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: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -474.358161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.358161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.948379 (E_RNA) where: Base-Base interactions energy: -336.834 where: short stacking energy: -138.461 Base-Backbone interact. energy: -0.847 local terms energy: -137.267228 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -424.363992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.363992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.659896 (E_RNA) where: Base-Base interactions energy: -296.891 where: short stacking energy: -113.970 Base-Backbone interact. energy: -0.774 local terms energy: -126.994909 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -461.521428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.521428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.966766 (E_RNA) where: Base-Base interactions energy: -313.977 where: short stacking energy: -127.841 Base-Backbone interact. energy: -1.806 local terms energy: -146.183785 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -26.824 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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -399.296802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.296802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.450226 (E_RNA) where: Base-Base interactions energy: -275.659 where: short stacking energy: -108.554 Base-Backbone interact. energy: -0.679 local terms energy: -123.112051 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -23.785 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: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -610.131949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.131949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.282209 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -179.277 Base-Backbone interact. energy: -2.671 local terms energy: -179.471170 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -42.531 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -576.057507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.057507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.406829 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -168.309 Base-Backbone interact. energy: -1.458 local terms energy: -161.035071 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -40.912 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: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -553.122576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.122576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.311697 (E_RNA) where: Base-Base interactions energy: -393.121 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.349 local terms energy: -159.841476 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -540.297061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.297061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.561812 (E_RNA) where: Base-Base interactions energy: -380.435 where: short stacking energy: -168.443 Base-Backbone interact. energy: 1.593 local terms energy: -161.719752 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -510.867498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.867498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.970984 (E_RNA) where: Base-Base interactions energy: -348.026 where: short stacking energy: -147.234 Base-Backbone interact. energy: -1.072 local terms energy: -161.873223 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -479.489331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.489331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.649889 (E_RNA) where: Base-Base interactions energy: -340.530 where: short stacking energy: -133.219 Base-Backbone interact. energy: 0.719 local terms energy: -139.838636 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -29.600 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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -497.168029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.168029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.359860 (E_RNA) where: Base-Base interactions energy: -345.085 where: short stacking energy: -139.740 Base-Backbone interact. energy: 0.495 local terms energy: -152.770270 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -43.473 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: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -435.715990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.715990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.288026 (E_RNA) where: Base-Base interactions energy: -294.999 where: short stacking energy: -123.081 Base-Backbone interact. energy: 0.894 local terms energy: -143.183238 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -459.956568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.956568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.065233 (E_RNA) where: Base-Base interactions energy: -324.581 where: short stacking energy: -132.566 Base-Backbone interact. energy: 0.131 local terms energy: -135.615190 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -405.050720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.050720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.518127 (E_RNA) where: Base-Base interactions energy: -279.159 where: short stacking energy: -105.633 Base-Backbone interact. energy: -0.892 local terms energy: -125.467038 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -20.257 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -608.863738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.863738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.033232 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -169.161 Base-Backbone interact. energy: 3.181 local terms energy: -186.706374 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -44.134 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: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -562.246578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.246578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.576982 (E_RNA) where: Base-Base interactions energy: -401.731 where: short stacking energy: -163.827 Base-Backbone interact. energy: -1.870 local terms energy: -158.976031 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -556.885856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.885856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.949646 (E_RNA) where: Base-Base interactions energy: -390.030 where: short stacking energy: -173.986 Base-Backbone interact. energy: -0.365 local terms energy: -166.554894 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -551.813752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.813752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.041985 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.373 local terms energy: -162.755508 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -34.423 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -524.894406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.894406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.036594 (E_RNA) where: Base-Base interactions energy: -364.119 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.188 local terms energy: -160.729434 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -475.816140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.816140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.049445 (E_RNA) where: Base-Base interactions energy: -318.352 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.550 local terms energy: -157.148099 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -473.695516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.695516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.854985 (E_RNA) where: Base-Base interactions energy: -324.254 where: short stacking energy: -134.099 Base-Backbone interact. energy: 3.310 local terms energy: -152.911180 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -440.813759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.813759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.110770 (E_RNA) where: Base-Base interactions energy: -291.267 where: short stacking energy: -124.035 Base-Backbone interact. energy: -0.687 local terms energy: -149.156388 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -22.837 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: 260 Temperature: 1.300000 Total energy: -427.559887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.559887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.022836 (E_RNA) where: Base-Base interactions energy: -299.857 where: short stacking energy: -112.070 Base-Backbone interact. energy: 2.490 local terms energy: -130.655323 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -413.368408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.368408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.827309 (E_RNA) where: Base-Base interactions energy: -280.218 where: short stacking energy: -115.523 Base-Backbone interact. energy: -0.602 local terms energy: -133.007563 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -25.894 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -609.091019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.091019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.098707 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -184.894 Base-Backbone interact. energy: -0.810 local terms energy: -181.726733 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -561.886220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.886220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.017731 (E_RNA) where: Base-Base interactions energy: -385.403 where: short stacking energy: -166.337 Base-Backbone interact. energy: -1.045 local terms energy: -175.569927 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -555.215840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.215840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.696099 (E_RNA) where: Base-Base interactions energy: -389.558 where: short stacking energy: -163.757 Base-Backbone interact. energy: 1.922 local terms energy: -168.060219 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -40.528 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: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -545.829808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.829808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.041715 (E_RNA) where: Base-Base interactions energy: -374.874 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.308 local terms energy: -170.860051 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -534.133498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.133498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.387964 (E_RNA) where: Base-Base interactions energy: -379.787 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.083 local terms energy: -154.517866 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -31.697 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -477.232297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.232297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.500116 (E_RNA) where: Base-Base interactions energy: -316.866 where: short stacking energy: -122.004 Base-Backbone interact. energy: 0.156 local terms energy: -160.790029 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -462.515550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.515550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.619272 (E_RNA) where: Base-Base interactions energy: -321.790 where: short stacking energy: -134.514 Base-Backbone interact. energy: -1.126 local terms energy: -139.703425 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -29.550 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: 261 Temperature: 1.250000 Total energy: -436.147857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.147857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.545951 (E_RNA) where: Base-Base interactions energy: -292.719 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.693 local terms energy: -143.133618 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -411.802030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.802030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.053065 (E_RNA) where: Base-Base interactions energy: -283.036 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.317 local terms energy: -128.699856 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -388.116800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.116800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.520013 (E_RNA) where: Base-Base interactions energy: -257.932 where: short stacking energy: -104.378 Base-Backbone interact. energy: -2.201 local terms energy: -128.386929 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -603.420382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.420382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.672339 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -174.658 Base-Backbone interact. energy: -0.154 local terms energy: -174.687930 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -39.839 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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -564.025055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.025055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.439501 (E_RNA) where: Base-Base interactions energy: -386.299 where: short stacking energy: -148.325 Base-Backbone interact. energy: -1.468 local terms energy: -176.672678 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -37.889 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -558.270699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.270699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.824135 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -148.447 Base-Backbone interact. energy: -2.010 local terms energy: -165.180996 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -551.284636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.284636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328258 (E_RNA) where: Base-Base interactions energy: -388.100 where: short stacking energy: -153.969 Base-Backbone interact. energy: -0.383 local terms energy: -162.845107 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -560.008520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.008520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.171103 (E_RNA) where: Base-Base interactions energy: -407.454 where: short stacking energy: -153.248 Base-Backbone interact. energy: 0.014 local terms energy: -152.731368 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -36.661 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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -479.293514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.293514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.573399 (E_RNA) where: Base-Base interactions energy: -328.369 where: short stacking energy: -141.184 Base-Backbone interact. energy: -0.505 local terms energy: -150.699502 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -36.115 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: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -434.486293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.486293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.672889 (E_RNA) where: Base-Base interactions energy: -286.713 where: short stacking energy: -125.299 Base-Backbone interact. energy: -2.491 local terms energy: -145.468015 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -445.598492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.598492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.643894 (E_RNA) where: Base-Base interactions energy: -322.253 where: short stacking energy: -131.673 Base-Backbone interact. energy: 4.302 local terms energy: -127.692521 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -419.373812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.373812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.907616 (E_RNA) where: Base-Base interactions energy: -279.881 where: short stacking energy: -117.042 Base-Backbone interact. energy: -1.058 local terms energy: -138.969323 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -25.241 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: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -386.185313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.185313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.593533 (E_RNA) where: Base-Base interactions energy: -262.275 where: short stacking energy: -103.141 Base-Backbone interact. energy: -1.445 local terms energy: -122.873819 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -605.551364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.551364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.834775 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -162.384 Base-Backbone interact. energy: 0.329 local terms energy: -166.900208 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -559.349572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.349572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.728550 (E_RNA) where: Base-Base interactions energy: -383.863 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.808 local terms energy: -175.057356 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -36.142 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -553.772892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.772892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.971559 (E_RNA) where: Base-Base interactions energy: -387.886 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.864 local terms energy: -165.221759 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -36.996 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -525.884612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.884612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.006541 (E_RNA) where: Base-Base interactions energy: -368.467 where: short stacking energy: -142.938 Base-Backbone interact. energy: -0.576 local terms energy: -156.963828 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -537.997226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.997226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.009538 (E_RNA) where: Base-Base interactions energy: -382.690 where: short stacking energy: -145.438 Base-Backbone interact. energy: -0.070 local terms energy: -155.249420 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -485.675397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.675397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.949395 (E_RNA) where: Base-Base interactions energy: -343.463 where: short stacking energy: -133.102 Base-Backbone interact. energy: 0.543 local terms energy: -143.028817 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -28.281 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: 263 Temperature: 1.200000 Total energy: -446.885685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.885685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.001340 (E_RNA) where: Base-Base interactions energy: -315.924 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.734 local terms energy: -130.343119 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -25.649 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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -441.808318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.808318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.978156 (E_RNA) where: Base-Base interactions energy: -313.284 where: short stacking energy: -126.051 Base-Backbone interact. energy: 1.968 local terms energy: -130.661542 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -24.559 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: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -416.214915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.214915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.496723 (E_RNA) where: Base-Base interactions energy: -282.399 where: short stacking energy: -104.515 Base-Backbone interact. energy: -2.135 local terms energy: -131.963538 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -386.821059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.821059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.011590 (E_RNA) where: Base-Base interactions energy: -268.137 where: short stacking energy: -102.420 Base-Backbone interact. energy: 0.171 local terms energy: -119.045363 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -19.853 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: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -583.136054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.136054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.419697 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -164.239 Base-Backbone interact. energy: 0.044 local terms energy: -187.158198 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -597.275267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.275267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.379314 (E_RNA) where: Base-Base interactions energy: -408.052 where: short stacking energy: -167.863 Base-Backbone interact. energy: -1.408 local terms energy: -187.918718 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -45.989 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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -555.795427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.795427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.044350 (E_RNA) where: Base-Base interactions energy: -389.730 where: short stacking energy: -158.253 Base-Backbone interact. energy: -1.278 local terms energy: -165.036218 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -38.124 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: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -519.668582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.668582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.994685 (E_RNA) where: Base-Base interactions energy: -359.290 where: short stacking energy: -140.398 Base-Backbone interact. energy: -1.770 local terms energy: -158.935113 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -31.005 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -531.200867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.200867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.361087 (E_RNA) where: Base-Base interactions energy: -385.069 where: short stacking energy: -149.525 Base-Backbone interact. energy: 2.798 local terms energy: -149.089895 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -481.825397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.825397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.944635 (E_RNA) where: Base-Base interactions energy: -331.065 where: short stacking energy: -130.871 Base-Backbone interact. energy: -2.092 local terms energy: -148.788102 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -470.117422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.117422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.316422 (E_RNA) where: Base-Base interactions energy: -329.817 where: short stacking energy: -126.173 Base-Backbone interact. energy: -0.804 local terms energy: -139.694847 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -25.510 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: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -455.489660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.489660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.740866 (E_RNA) where: Base-Base interactions energy: -309.423 where: short stacking energy: -118.481 Base-Backbone interact. energy: -0.155 local terms energy: -146.163419 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -408.674512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.674512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.981903 (E_RNA) where: Base-Base interactions energy: -273.729 where: short stacking energy: -108.765 Base-Backbone interact. energy: -0.956 local terms energy: -134.297147 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -27.411 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: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -377.982397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.982397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.150521 (E_RNA) where: Base-Base interactions energy: -251.421 where: short stacking energy: -97.087 Base-Backbone interact. energy: 6.075 local terms energy: -132.804560 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -11.470 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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -567.030703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.030703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.038080 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.692 local terms energy: -172.475949 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -580.160688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.160688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.303252 (E_RNA) where: Base-Base interactions energy: -402.195 where: short stacking energy: -163.054 Base-Backbone interact. energy: 0.071 local terms energy: -178.179094 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -39.203 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -561.592124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.592124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.893072 (E_RNA) where: Base-Base interactions energy: -380.783 where: short stacking energy: -158.909 Base-Backbone interact. energy: -1.407 local terms energy: -179.703081 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -42.805 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: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -564.528876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.528876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.628504 (E_RNA) where: Base-Base interactions energy: -392.194 where: short stacking energy: -172.250 Base-Backbone interact. energy: -1.651 local terms energy: -170.783226 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -525.057857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.057857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.058611 (E_RNA) where: Base-Base interactions energy: -365.583 where: short stacking energy: -132.330 Base-Backbone interact. energy: 0.224 local terms energy: -159.699623 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -28.340 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: 265 Temperature: 1.150000 Total energy: -506.488488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.488488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.047380 (E_RNA) where: Base-Base interactions energy: -353.650 where: short stacking energy: -149.956 Base-Backbone interact. energy: -0.863 local terms energy: -152.534486 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -35.539 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -461.303253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.303253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.522535 (E_RNA) where: Base-Base interactions energy: -314.850 where: short stacking energy: -114.056 Base-Backbone interact. energy: 1.304 local terms energy: -147.976186 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -23.404 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: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -450.741275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.741275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.882827 (E_RNA) where: Base-Base interactions energy: -291.528 where: short stacking energy: -134.272 Base-Backbone interact. energy: -1.976 local terms energy: -157.378733 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -28.808 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: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -448.018262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.018262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.520807 (E_RNA) where: Base-Base interactions energy: -316.513 where: short stacking energy: -126.559 Base-Backbone interact. energy: -0.399 local terms energy: -131.609695 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -373.634375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.634375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.258118 (E_RNA) where: Base-Base interactions energy: -255.563 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.352 local terms energy: -118.343221 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -602.818244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.818244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.936270 (E_RNA) where: Base-Base interactions energy: -411.239 where: short stacking energy: -163.346 Base-Backbone interact. energy: -1.473 local terms energy: -190.223536 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -566.675286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.675286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.926249 (E_RNA) where: Base-Base interactions energy: -387.434 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.646 local terms energy: -178.846841 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -575.895835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.895835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.054333 (E_RNA) where: Base-Base interactions energy: -402.435 where: short stacking energy: -155.200 Base-Backbone interact. energy: -2.235 local terms energy: -171.384220 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -562.390586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.390586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.754247 (E_RNA) where: Base-Base interactions energy: -394.619 where: short stacking energy: -163.998 Base-Backbone interact. energy: -1.182 local terms energy: -166.953341 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -505.353979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.353979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.638531 (E_RNA) where: Base-Base interactions energy: -349.471 where: short stacking energy: -141.484 Base-Backbone interact. energy: 0.622 local terms energy: -156.789592 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -515.964052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.964052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.219786 (E_RNA) where: Base-Base interactions energy: -352.697 where: short stacking energy: -137.713 Base-Backbone interact. energy: 1.156 local terms energy: -164.678325 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -465.931596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.931596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.343811 (E_RNA) where: Base-Base interactions energy: -299.473 where: short stacking energy: -135.860 Base-Backbone interact. energy: -1.194 local terms energy: -165.676785 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -450.123114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.123114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.566407 (E_RNA) where: Base-Base interactions energy: -311.214 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.592 local terms energy: -138.760435 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -433.752234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.752234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.371105 (E_RNA) where: Base-Base interactions energy: -299.327 where: short stacking energy: -128.448 Base-Backbone interact. energy: 0.460 local terms energy: -135.504173 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -31.849 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: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -397.772209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.772209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.309026 (E_RNA) where: Base-Base interactions energy: -270.222 where: short stacking energy: -102.451 Base-Backbone interact. energy: 4.293 local terms energy: -132.379554 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -22.327 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -603.430975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.430975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.924501 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -183.505 Base-Backbone interact. energy: -0.359 local terms energy: -177.889129 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -593.769527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.769527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.276525 (E_RNA) where: Base-Base interactions energy: -417.403 where: short stacking energy: -158.168 Base-Backbone interact. energy: -1.619 local terms energy: -175.254971 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -51.300 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: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -549.682004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.269544 (E_RNA) where: Base-Base interactions energy: -372.578 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.104 local terms energy: -177.587371 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -38.954 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -555.494851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.494851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.428704 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -162.293 Base-Backbone interact. energy: 0.960 local terms energy: -170.330960 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -38.087 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: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -509.100596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.100596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.861593 (E_RNA) where: Base-Base interactions energy: -336.091 where: short stacking energy: -142.706 Base-Backbone interact. energy: -0.613 local terms energy: -173.157615 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -518.137739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.137739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.267204 (E_RNA) where: Base-Base interactions energy: -365.871 where: short stacking energy: -143.848 Base-Backbone interact. energy: 2.263 local terms energy: -154.658574 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -470.478866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.478866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.564468 (E_RNA) where: Base-Base interactions energy: -312.729 where: short stacking energy: -134.311 Base-Backbone interact. energy: -1.138 local terms energy: -156.697271 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -27.426 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: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -453.292580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.292580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.481131 (E_RNA) where: Base-Base interactions energy: -312.171 where: short stacking energy: -122.761 Base-Backbone interact. energy: 2.113 local terms energy: -143.422734 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -22.352 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: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -436.386927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.386927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.432461 (E_RNA) where: Base-Base interactions energy: -316.725 where: short stacking energy: -124.123 Base-Backbone interact. energy: -0.257 local terms energy: -119.450598 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -395.192988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.192988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.192899 (E_RNA) where: Base-Base interactions energy: -272.266 where: short stacking energy: -110.895 Base-Backbone interact. energy: -1.204 local terms energy: -122.722798 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -15.601 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: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -604.154400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.154400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.493145 (E_RNA) where: Base-Base interactions energy: -419.797 where: short stacking energy: -174.230 Base-Backbone interact. energy: -0.187 local terms energy: -184.509142 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -586.774712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.774712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965845 (E_RNA) where: Base-Base interactions energy: -407.034 where: short stacking energy: -158.966 Base-Backbone interact. energy: -2.389 local terms energy: -177.543398 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -43.750 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -553.313143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.577016 (E_RNA) where: Base-Base interactions energy: -383.992 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.984 local terms energy: -168.601470 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -534.387496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.387496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.846582 (E_RNA) where: Base-Base interactions energy: -370.888 where: short stacking energy: -152.913 Base-Backbone interact. energy: -1.631 local terms energy: -162.327760 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -537.958336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.958336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.203970 (E_RNA) where: Base-Base interactions energy: -370.300 where: short stacking energy: -150.561 Base-Backbone interact. energy: -1.736 local terms energy: -166.167996 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -503.213618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.213618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.365052 (E_RNA) where: Base-Base interactions energy: -344.291 where: short stacking energy: -122.439 Base-Backbone interact. energy: 0.251 local terms energy: -159.324766 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -29.740 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: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -441.090198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.090198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.186081 (E_RNA) where: Base-Base interactions energy: -281.565 where: short stacking energy: -109.181 Base-Backbone interact. energy: -2.219 local terms energy: -157.402036 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -422.165749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.165749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.302062 (E_RNA) where: Base-Base interactions energy: -283.701 where: short stacking energy: -117.321 Base-Backbone interact. energy: 2.766 local terms energy: -142.367696 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -445.260118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.260118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.485913 (E_RNA) where: Base-Base interactions energy: -307.141 where: short stacking energy: -133.866 Base-Backbone interact. energy: -0.609 local terms energy: -137.735832 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -378.572979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.572979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.730661 (E_RNA) where: Base-Base interactions energy: -246.684 where: short stacking energy: -100.063 Base-Backbone interact. energy: 0.703 local terms energy: -132.749827 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -18.844 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: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -604.844086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.844086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.997557 (E_RNA) where: Base-Base interactions energy: -419.147 where: short stacking energy: -175.271 Base-Backbone interact. energy: -0.895 local terms energy: -184.955655 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -44.747 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -599.473052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.473052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.947672 (E_RNA) where: Base-Base interactions energy: -425.804 where: short stacking energy: -155.500 Base-Backbone interact. energy: -3.469 local terms energy: -170.675188 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -39.952 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: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -559.710637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.710637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.088620 (E_RNA) where: Base-Base interactions energy: -393.450 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.688 local terms energy: -165.950168 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -560.414229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.414229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519452 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -151.091 Base-Backbone interact. energy: 0.236 local terms energy: -169.112860 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -548.081984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.081984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.242454 (E_RNA) where: Base-Base interactions energy: -380.100 where: short stacking energy: -156.007 Base-Backbone interact. energy: 0.138 local terms energy: -168.280800 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -38.556 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: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -492.746574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.746574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.883426 (E_RNA) where: Base-Base interactions energy: -326.609 where: short stacking energy: -141.828 Base-Backbone interact. energy: -1.685 local terms energy: -164.589028 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -525.332304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.332304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.680719 (E_RNA) where: Base-Base interactions energy: -365.722 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.546 local terms energy: -159.412847 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -444.224610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.224610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.413429 (E_RNA) where: Base-Base interactions energy: -309.264 where: short stacking energy: -122.685 Base-Backbone interact. energy: -2.300 local terms energy: -132.848836 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -31.176 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: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -430.789457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.789457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.071728 (E_RNA) where: Base-Base interactions energy: -300.531 where: short stacking energy: -119.022 Base-Backbone interact. energy: 1.177 local terms energy: -131.717502 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -368.344772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.344772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.236438 (E_RNA) where: Base-Base interactions energy: -235.358 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.706 local terms energy: -133.172303 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -611.737883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.737883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.880791 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -158.285 Base-Backbone interact. energy: -2.986 local terms energy: -182.113575 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -602.330285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.330285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.513878 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -169.338 Base-Backbone interact. energy: -1.332 local terms energy: -190.986394 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -541.793606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.793606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.297781 (E_RNA) where: Base-Base interactions energy: -379.801 where: short stacking energy: -148.742 Base-Backbone interact. energy: -2.426 local terms energy: -160.071405 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -554.458080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.458080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.458080 (E_RNA) where: Base-Base interactions energy: -397.399 where: short stacking energy: -164.119 Base-Backbone interact. energy: 0.397 local terms energy: -157.455797 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -39.970 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -539.984439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.984439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.084515 (E_RNA) where: Base-Base interactions energy: -368.690 where: short stacking energy: -152.361 Base-Backbone interact. energy: 0.022 local terms energy: -171.416485 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -43.010 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: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -473.811251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.811251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.965215 (E_RNA) where: Base-Base interactions energy: -320.572 where: short stacking energy: -146.753 Base-Backbone interact. energy: 0.077 local terms energy: -153.470180 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -38.037 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: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -451.404686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.404686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.107920 (E_RNA) where: Base-Base interactions energy: -319.340 where: short stacking energy: -130.937 Base-Backbone interact. energy: -1.336 local terms energy: -131.431836 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -25.438 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: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -462.840869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.840869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.860048 (E_RNA) where: Base-Base interactions energy: -334.440 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.149 local terms energy: -128.271560 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -399.049276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.049276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.670874 (E_RNA) where: Base-Base interactions energy: -278.602 where: short stacking energy: -107.836 Base-Backbone interact. energy: -0.648 local terms energy: -120.421165 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -428.491906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.491906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.795345 (E_RNA) where: Base-Base interactions energy: -296.069 where: short stacking energy: -118.366 Base-Backbone interact. energy: -1.486 local terms energy: -131.240077 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -611.310582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.310582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.646211 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.394 local terms energy: -181.342824 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -574.605083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.605083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.938374 (E_RNA) where: Base-Base interactions energy: -403.016 where: short stacking energy: -177.624 Base-Backbone interact. energy: 0.167 local terms energy: -172.088987 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -568.457330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.457330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.595114 (E_RNA) where: Base-Base interactions energy: -401.252 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.622 local terms energy: -166.720961 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -541.801653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.801653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.851575 (E_RNA) where: Base-Base interactions energy: -385.124 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.246 local terms energy: -156.481609 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -544.592700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.592700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.845806 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.264 local terms energy: -159.338097 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -496.641953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.641953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.902275 (E_RNA) where: Base-Base interactions energy: -347.488 where: short stacking energy: -137.020 Base-Backbone interact. energy: 1.050 local terms energy: -150.464775 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -31.669 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -448.884761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.884761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.030514 (E_RNA) where: Base-Base interactions energy: -291.949 where: short stacking energy: -119.625 Base-Backbone interact. energy: -2.209 local terms energy: -154.872297 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -472.999821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.999821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.484347 (E_RNA) where: Base-Base interactions energy: -310.631 where: short stacking energy: -125.517 Base-Backbone interact. energy: -0.822 local terms energy: -162.030865 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -34.226 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: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -405.087766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.087766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.446322 (E_RNA) where: Base-Base interactions energy: -289.002 where: short stacking energy: -116.039 Base-Backbone interact. energy: 4.678 local terms energy: -121.122384 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -410.800759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.800759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.074313 (E_RNA) where: Base-Base interactions energy: -275.655 where: short stacking energy: -105.138 Base-Backbone interact. energy: 0.138 local terms energy: -135.556855 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -598.102980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.102980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.107194 (E_RNA) where: Base-Base interactions energy: -414.316 where: short stacking energy: -164.381 Base-Backbone interact. energy: -1.017 local terms energy: -182.773717 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -43.538 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: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -605.757937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.757937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.917443 (E_RNA) where: Base-Base interactions energy: -439.579 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.823 local terms energy: -165.515368 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -564.978103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.119723 (E_RNA) where: Base-Base interactions energy: -382.463 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.220 local terms energy: -182.436539 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -39.230 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: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -529.822944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.822944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.200726 (E_RNA) where: Base-Base interactions energy: -358.335 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.022 local terms energy: -171.843139 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -550.460911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.460911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.573997 (E_RNA) where: Base-Base interactions energy: -389.418 where: short stacking energy: -163.732 Base-Backbone interact. energy: -3.904 local terms energy: -157.252110 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -509.928188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.928188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.166458 (E_RNA) where: Base-Base interactions energy: -353.450 where: short stacking energy: -132.309 Base-Backbone interact. energy: -0.749 local terms energy: -155.967229 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -30.477 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -487.514225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.514225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.736282 (E_RNA) where: Base-Base interactions energy: -351.692 where: short stacking energy: -138.377 Base-Backbone interact. energy: 2.042 local terms energy: -138.086651 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -443.316846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.316846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.510818 (E_RNA) where: Base-Base interactions energy: -301.260 where: short stacking energy: -125.813 Base-Backbone interact. energy: -1.215 local terms energy: -141.035517 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -402.119833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.119833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.592269 (E_RNA) where: Base-Base interactions energy: -282.620 where: short stacking energy: -109.622 Base-Backbone interact. energy: 2.913 local terms energy: -122.884877 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -19.174 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: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -415.944970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.944970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.373063 (E_RNA) where: Base-Base interactions energy: -285.339 where: short stacking energy: -124.160 Base-Backbone interact. energy: 1.577 local terms energy: -132.610674 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -598.545961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.545961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.736883 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -171.457 Base-Backbone interact. energy: 0.043 local terms energy: -177.399247 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -604.437460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.437460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.563786 (E_RNA) where: Base-Base interactions energy: -430.730 where: short stacking energy: -168.359 Base-Backbone interact. energy: -1.761 local terms energy: -172.072387 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -553.636310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.636310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.964130 (E_RNA) where: Base-Base interactions energy: -390.277 where: short stacking energy: -176.097 Base-Backbone interact. energy: -0.514 local terms energy: -163.173802 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -560.202110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.202110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.379444 (E_RNA) where: Base-Base interactions energy: -390.851 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.202 local terms energy: -169.326554 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -521.845222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.845222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.066142 (E_RNA) where: Base-Base interactions energy: -385.717 where: short stacking energy: -157.393 Base-Backbone interact. energy: 0.882 local terms energy: -137.230853 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -507.445781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.445781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.817570 (E_RNA) where: Base-Base interactions energy: -363.694 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.421 local terms energy: -143.702690 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -34.012 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: 273 Temperature: 1.200000 Total energy: -473.676386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.676386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.943970 (E_RNA) where: Base-Base interactions energy: -324.681 where: short stacking energy: -118.412 Base-Backbone interact. energy: -1.987 local terms energy: -147.275532 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -31.413 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -415.979317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.979317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.406434 (E_RNA) where: Base-Base interactions energy: -284.847 where: short stacking energy: -112.711 Base-Backbone interact. energy: -1.001 local terms energy: -130.558052 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -428.807489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.807489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.524431 (E_RNA) where: Base-Base interactions energy: -282.317 where: short stacking energy: -126.331 Base-Backbone interact. energy: -0.449 local terms energy: -146.757902 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -421.892550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.892550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.511256 (E_RNA) where: Base-Base interactions energy: -304.280 where: short stacking energy: -121.016 Base-Backbone interact. energy: -0.869 local terms energy: -120.361991 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -618.384841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.384841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.536421 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -177.817 Base-Backbone interact. energy: -1.742 local terms energy: -181.163873 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -593.845133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.970614 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -181.969 Base-Backbone interact. energy: 3.234 local terms energy: -184.893138 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -44.925 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: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -573.488101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.654251 (E_RNA) where: Base-Base interactions energy: -391.847 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.715 local terms energy: -181.092618 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -41.704 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -560.824811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.824811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.044882 (E_RNA) where: Base-Base interactions energy: -380.517 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.336 local terms energy: -180.191914 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -39.724 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: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -520.697889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.697889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.722697 (E_RNA) where: Base-Base interactions energy: -359.323 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.675 local terms energy: -160.724674 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -35.995 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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -497.636163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.636163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.948570 (E_RNA) where: Base-Base interactions energy: -348.603 where: short stacking energy: -134.748 Base-Backbone interact. energy: 0.197 local terms energy: -149.542710 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -484.040602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.040602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.637895 (E_RNA) where: Base-Base interactions energy: -343.469 where: short stacking energy: -131.957 Base-Backbone interact. energy: 1.117 local terms energy: -142.286006 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -429.549915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.549915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.951021 (E_RNA) where: Base-Base interactions energy: -283.651 where: short stacking energy: -108.331 Base-Backbone interact. energy: -1.665 local terms energy: -144.634943 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -417.814771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.814771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.719796 (E_RNA) where: Base-Base interactions energy: -282.150 where: short stacking energy: -124.944 Base-Backbone interact. energy: -1.899 local terms energy: -134.670483 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -422.607657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.607657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.980663 (E_RNA) where: Base-Base interactions energy: -283.461 where: short stacking energy: -127.955 Base-Backbone interact. energy: -0.951 local terms energy: -138.569026 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -25.682 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: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -617.084881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.084881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.084881 (E_RNA) where: Base-Base interactions energy: -442.989 where: short stacking energy: -178.355 Base-Backbone interact. energy: -1.986 local terms energy: -172.109704 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -581.145315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.145315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.457767 (E_RNA) where: Base-Base interactions energy: -399.256 where: short stacking energy: -162.117 Base-Backbone interact. energy: 1.233 local terms energy: -183.435608 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -44.254 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: 275 Temperature: 1.000000 Total energy: -569.936692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.266374 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -155.959 Base-Backbone interact. energy: -1.119 local terms energy: -166.540548 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -42.093 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -534.138416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.138416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.669930 (E_RNA) where: Base-Base interactions energy: -368.597 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.868 local terms energy: -165.204569 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -33.947 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: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -551.682172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.682172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.943129 (E_RNA) where: Base-Base interactions energy: -389.375 where: short stacking energy: -154.591 Base-Backbone interact. energy: 0.436 local terms energy: -163.003317 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -35.905 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: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -493.501455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.501455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.590791 (E_RNA) where: Base-Base interactions energy: -342.282 where: short stacking energy: -129.498 Base-Backbone interact. energy: -0.501 local terms energy: -150.808168 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -465.743281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.743281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.812101 (E_RNA) where: Base-Base interactions energy: -317.835 where: short stacking energy: -118.594 Base-Backbone interact. energy: -1.431 local terms energy: -146.545689 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -22.900 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: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -435.617394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.617394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.714959 (E_RNA) where: Base-Base interactions energy: -292.561 where: short stacking energy: -114.856 Base-Backbone interact. energy: 0.778 local terms energy: -143.932495 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -405.933617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.933617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.085459 (E_RNA) where: Base-Base interactions energy: -285.102 where: short stacking energy: -111.856 Base-Backbone interact. energy: -2.070 local terms energy: -118.913277 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -430.850342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.850342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.153431 (E_RNA) where: Base-Base interactions energy: -309.327 where: short stacking energy: -115.387 Base-Backbone interact. energy: -1.115 local terms energy: -120.711267 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -595.489969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.489969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.902850 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -178.515 Base-Backbone interact. energy: -0.741 local terms energy: -185.734828 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -601.690752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.690752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.905664 (E_RNA) where: Base-Base interactions energy: -425.052 where: short stacking energy: -163.292 Base-Backbone interact. energy: -1.778 local terms energy: -175.075512 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -45.850 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: 276 Temperature: 1.000000 Total energy: -568.485241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.485241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691417 (E_RNA) where: Base-Base interactions energy: -391.961 where: short stacking energy: -152.924 Base-Backbone interact. energy: -1.510 local terms energy: -175.220752 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -44.433 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: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -545.163969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.163969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.324584 (E_RNA) where: Base-Base interactions energy: -379.502 where: short stacking energy: -161.552 Base-Backbone interact. energy: 0.328 local terms energy: -166.150798 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -516.738530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.738530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.739424 (E_RNA) where: Base-Base interactions energy: -357.600 where: short stacking energy: -129.983 Base-Backbone interact. energy: -0.019 local terms energy: -159.120520 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -31.579 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: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -516.609637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.609637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.725184 (E_RNA) where: Base-Base interactions energy: -360.563 where: short stacking energy: -143.905 Base-Backbone interact. energy: 1.349 local terms energy: -157.510488 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -504.317707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.317707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.774951 (E_RNA) where: Base-Base interactions energy: -353.428 where: short stacking energy: -144.856 Base-Backbone interact. energy: 0.157 local terms energy: -151.503376 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -439.321839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.321839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.749078 (E_RNA) where: Base-Base interactions energy: -290.979 where: short stacking energy: -127.903 Base-Backbone interact. energy: -1.681 local terms energy: -147.089405 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -459.072075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.072075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.581012 (E_RNA) where: Base-Base interactions energy: -317.018 where: short stacking energy: -128.177 Base-Backbone interact. energy: 0.328 local terms energy: -142.891053 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -28.177 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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -408.653423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.653423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.850681 (E_RNA) where: Base-Base interactions energy: -294.438 where: short stacking energy: -113.229 Base-Backbone interact. energy: -1.870 local terms energy: -112.542710 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -592.818416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.818416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076652 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -177.308 Base-Backbone interact. energy: -0.471 local terms energy: -172.025991 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -605.667346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.667346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.807312 (E_RNA) where: Base-Base interactions energy: -427.761 where: short stacking energy: -166.104 Base-Backbone interact. energy: 0.988 local terms energy: -179.034921 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -569.894958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.894958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.116238 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -153.681 Base-Backbone interact. energy: -1.080 local terms energy: -175.164238 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -519.522161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.522161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.716552 (E_RNA) where: Base-Base interactions energy: -352.218 where: short stacking energy: -140.921 Base-Backbone interact. energy: 1.722 local terms energy: -169.221190 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -513.252136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.252136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.403282 (E_RNA) where: Base-Base interactions energy: -355.933 where: short stacking energy: -150.637 Base-Backbone interact. energy: 0.225 local terms energy: -157.694719 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -499.820040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.820040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.285860 (E_RNA) where: Base-Base interactions energy: -338.320 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.473 local terms energy: -161.493163 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -492.734094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.734094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.008756 (E_RNA) where: Base-Base interactions energy: -344.534 where: short stacking energy: -135.114 Base-Backbone interact. energy: 1.718 local terms energy: -150.192569 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -479.704649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.704649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.952900 (E_RNA) where: Base-Base interactions energy: -335.734 where: short stacking energy: -131.001 Base-Backbone interact. energy: -0.046 local terms energy: -144.173232 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -36.764 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: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -414.241323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.241323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.982054 (E_RNA) where: Base-Base interactions energy: -283.256 where: short stacking energy: -118.633 Base-Backbone interact. energy: -1.014 local terms energy: -130.711452 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -23.242 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: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -368.430698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.430698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.816649 (E_RNA) where: Base-Base interactions energy: -275.788 where: short stacking energy: -122.027 Base-Backbone interact. energy: -0.017 local terms energy: -93.011470 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -9.909 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -11.232 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -605.050801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.050801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.185594 (E_RNA) where: Base-Base interactions energy: -414.032 where: short stacking energy: -179.846 Base-Backbone interact. energy: -0.501 local terms energy: -190.653024 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -42.917 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: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -602.645759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.645759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.902016 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -158.485 Base-Backbone interact. energy: -2.165 local terms energy: -180.396141 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -568.940597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.940597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.753120 (E_RNA) where: Base-Base interactions energy: -394.433 where: short stacking energy: -168.730 Base-Backbone interact. energy: -1.391 local terms energy: -173.929586 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -41.004 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: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -530.984770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.984770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442015 (E_RNA) where: Base-Base interactions energy: -362.502 where: short stacking energy: -155.031 Base-Backbone interact. energy: -2.300 local terms energy: -166.639686 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -39.517 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: 278 Temperature: 1.100000 Total energy: -508.430587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.430587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.574191 (E_RNA) where: Base-Base interactions energy: -345.242 where: short stacking energy: -150.537 Base-Backbone interact. energy: 0.300 local terms energy: -163.632696 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -34.765 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: 278 Temperature: 1.150000 Total energy: -500.750277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.750277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.088620 (E_RNA) where: Base-Base interactions energy: -344.580 where: short stacking energy: -141.775 Base-Backbone interact. energy: 0.019 local terms energy: -156.528358 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -495.292598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.292598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.539381 (E_RNA) where: Base-Base interactions energy: -343.952 where: short stacking energy: -140.365 Base-Backbone interact. energy: 0.640 local terms energy: -152.227012 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -472.164600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.164600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.318590 (E_RNA) where: Base-Base interactions energy: -314.402 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.434 local terms energy: -157.482383 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -32.375 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: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -407.666192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.666192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.101518 (E_RNA) where: Base-Base interactions energy: -277.398 where: short stacking energy: -104.202 Base-Backbone interact. energy: 1.477 local terms energy: -132.180627 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -405.186479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.186479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.012123 (E_RNA) where: Base-Base interactions energy: -273.084 where: short stacking energy: -113.378 Base-Backbone interact. energy: 1.512 local terms energy: -134.440012 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -26.031 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: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -600.292474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.292474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328059 (E_RNA) where: Base-Base interactions energy: -418.987 where: short stacking energy: -173.827 Base-Backbone interact. energy: -0.547 local terms energy: -180.794072 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -44.968 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -604.715363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.715363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.020289 (E_RNA) where: Base-Base interactions energy: -433.368 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.793 local terms energy: -170.858942 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -575.711157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.711157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.840799 (E_RNA) where: Base-Base interactions energy: -390.138 where: short stacking energy: -162.627 Base-Backbone interact. energy: -3.706 local terms energy: -181.996440 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -530.944173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.944173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.379332 (E_RNA) where: Base-Base interactions energy: -376.413 where: short stacking energy: -155.851 Base-Backbone interact. energy: 0.131 local terms energy: -155.097085 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -33.036 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: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -533.631840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.631840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.061828 (E_RNA) where: Base-Base interactions energy: -370.685 where: short stacking energy: -150.929 Base-Backbone interact. energy: -0.525 local terms energy: -162.851239 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -514.698870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.698870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.992817 (E_RNA) where: Base-Base interactions energy: -353.414 where: short stacking energy: -146.037 Base-Backbone interact. energy: 0.494 local terms energy: -162.072422 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -470.829190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.829190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.869668 (E_RNA) where: Base-Base interactions energy: -344.200 where: short stacking energy: -127.084 Base-Backbone interact. energy: -0.273 local terms energy: -126.396151 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -19.013 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: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -429.573055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.573055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.655953 (E_RNA) where: Base-Base interactions energy: -289.858 where: short stacking energy: -107.886 Base-Backbone interact. energy: -0.534 local terms energy: -139.263238 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -469.311405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.311405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.472680 (E_RNA) where: Base-Base interactions energy: -335.529 where: short stacking energy: -129.472 Base-Backbone interact. energy: -0.510 local terms energy: -133.434435 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -34.166 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: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -397.293722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.293722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.786688 (E_RNA) where: Base-Base interactions energy: -264.686 where: short stacking energy: -109.048 Base-Backbone interact. energy: -1.024 local terms energy: -132.076209 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -21.816 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: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -611.097489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.097489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.465572 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -179.419 Base-Backbone interact. energy: -1.038 local terms energy: -191.138725 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -49.638 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: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -593.570963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.748523 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.218 local terms energy: -170.658474 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -562.065900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.065900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.189627 (E_RNA) where: Base-Base interactions energy: -399.237 where: short stacking energy: -169.054 Base-Backbone interact. energy: 1.051 local terms energy: -164.003763 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -41.261 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: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -523.046242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.046242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.202749 (E_RNA) where: Base-Base interactions energy: -365.716 where: short stacking energy: -135.699 Base-Backbone interact. energy: -0.730 local terms energy: -156.757019 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -524.797743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.797743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.965537 (E_RNA) where: Base-Base interactions energy: -375.542 where: short stacking energy: -145.607 Base-Backbone interact. energy: -1.139 local terms energy: -148.285044 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -26.466 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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -490.687375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.687375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.210344 (E_RNA) where: Base-Base interactions energy: -342.006 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.604 local terms energy: -148.600006 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -447.385782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.385782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.856841 (E_RNA) where: Base-Base interactions energy: -299.491 where: short stacking energy: -117.429 Base-Backbone interact. energy: -1.033 local terms energy: -147.332101 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -22.260 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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -466.620486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.620486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.821346 (E_RNA) where: Base-Base interactions energy: -323.816 where: short stacking energy: -131.977 Base-Backbone interact. energy: 0.574 local terms energy: -144.578638 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -427.312141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.312141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.131900 (E_RNA) where: Base-Base interactions energy: -279.297 where: short stacking energy: -116.803 Base-Backbone interact. energy: -1.332 local terms energy: -147.503325 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -24.063 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: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -436.929338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.929338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.256226 (E_RNA) where: Base-Base interactions energy: -312.010 where: short stacking energy: -121.944 Base-Backbone interact. energy: 2.069 local terms energy: -127.315139 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -28.016 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: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -614.533652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.533652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.742959 (E_RNA) where: Base-Base interactions energy: -428.876 where: short stacking energy: -187.826 Base-Backbone interact. energy: -1.769 local terms energy: -184.098028 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -587.840489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.840489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.993046 (E_RNA) where: Base-Base interactions energy: -418.548 where: short stacking energy: -158.847 Base-Backbone interact. energy: 0.407 local terms energy: -169.852393 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -42.848 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: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -557.090364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.090364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.586986 (E_RNA) where: Base-Base interactions energy: -390.431 where: short stacking energy: -162.124 Base-Backbone interact. energy: 0.330 local terms energy: -167.486629 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -540.858500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.858500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.171672 (E_RNA) where: Base-Base interactions energy: -369.117 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.205 local terms energy: -171.848817 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -513.502806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.502806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.759794 (E_RNA) where: Base-Base interactions energy: -344.047 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.054 local terms energy: -169.659092 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -45.315 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -494.875574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.875574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.544527 (E_RNA) where: Base-Base interactions energy: -344.292 where: short stacking energy: -147.707 Base-Backbone interact. energy: 0.040 local terms energy: -151.293246 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -430.683753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.683753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.950074 (E_RNA) where: Base-Base interactions energy: -288.264 where: short stacking energy: -115.341 Base-Backbone interact. energy: -0.936 local terms energy: -141.749580 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -21.585 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: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -468.505132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.505132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.810729 (E_RNA) where: Base-Base interactions energy: -320.978 where: short stacking energy: -132.547 Base-Backbone interact. energy: 0.033 local terms energy: -147.865158 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -29.073 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: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -416.996089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.996089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.243953 (E_RNA) where: Base-Base interactions energy: -280.830 where: short stacking energy: -116.025 Base-Backbone interact. energy: -1.088 local terms energy: -135.325981 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -29.639 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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -436.628525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.628525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.729843 (E_RNA) where: Base-Base interactions energy: -313.348 where: short stacking energy: -138.891 Base-Backbone interact. energy: -0.044 local terms energy: -123.337844 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -609.461567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.461567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.520517 (E_RNA) where: Base-Base interactions energy: -424.842 where: short stacking energy: -179.724 Base-Backbone interact. energy: -0.777 local terms energy: -183.901504 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -46.521 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: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -591.829168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.829168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.991624 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -157.333 Base-Backbone interact. energy: -3.114 local terms energy: -171.556051 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -43.288 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: 282 Temperature: 1.000000 Total energy: -589.151504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.151504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.503790 (E_RNA) where: Base-Base interactions energy: -406.784 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.935 local terms energy: -181.784905 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -45.028 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: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -540.350793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.350793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.424454 (E_RNA) where: Base-Base interactions energy: -367.381 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.363 local terms energy: -172.680660 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -41.017 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: 282 Temperature: 1.100000 Total energy: -488.499980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.499980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.569860 (E_RNA) where: Base-Base interactions energy: -323.967 where: short stacking energy: -135.199 Base-Backbone interact. energy: -0.372 local terms energy: -164.230769 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -34.091 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: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -518.010852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.010852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.136998 (E_RNA) where: Base-Base interactions energy: -372.724 where: short stacking energy: -139.780 Base-Backbone interact. energy: 1.623 local terms energy: -147.035524 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -31.439 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: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -428.070618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.070618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.417219 (E_RNA) where: Base-Base interactions energy: -296.173 where: short stacking energy: -111.650 Base-Backbone interact. energy: -0.704 local terms energy: -131.540348 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -463.674364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.674364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.235887 (E_RNA) where: Base-Base interactions energy: -320.700 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.712 local terms energy: -142.823082 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -423.110234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.110234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.439580 (E_RNA) where: Base-Base interactions energy: -285.927 where: short stacking energy: -123.334 Base-Backbone interact. energy: -0.489 local terms energy: -138.023751 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -410.453373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.453373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.881996 (E_RNA) where: Base-Base interactions energy: -273.559 where: short stacking energy: -115.367 Base-Backbone interact. energy: -1.009 local terms energy: -136.314337 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -607.187755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.187755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.320617 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -171.956 Base-Backbone interact. energy: 0.419 local terms energy: -186.201478 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -617.498933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.498933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.007942 (E_RNA) where: Base-Base interactions energy: -428.907 where: short stacking energy: -182.981 Base-Backbone interact. energy: -0.504 local terms energy: -188.597308 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -578.811676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.811676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.131504 (E_RNA) where: Base-Base interactions energy: -386.931 where: short stacking energy: -153.312 Base-Backbone interact. energy: -1.950 local terms energy: -190.250544 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -535.983954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.983954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.026916 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.710 local terms energy: -160.012275 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -517.623879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.623879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.991913 (E_RNA) where: Base-Base interactions energy: -366.101 where: short stacking energy: -149.833 Base-Backbone interact. energy: 1.886 local terms energy: -153.776595 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -489.623819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.623819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.808410 (E_RNA) where: Base-Base interactions energy: -333.729 where: short stacking energy: -136.435 Base-Backbone interact. energy: -1.440 local terms energy: -154.639941 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -425.367813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.367813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.414647 (E_RNA) where: Base-Base interactions energy: -295.255 where: short stacking energy: -121.122 Base-Backbone interact. energy: 0.421 local terms energy: -130.580855 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -462.974321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.974321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.233267 (E_RNA) where: Base-Base interactions energy: -322.862 where: short stacking energy: -126.143 Base-Backbone interact. energy: -0.276 local terms energy: -140.095446 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -410.624645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.624645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.024135 (E_RNA) where: Base-Base interactions energy: -263.632 where: short stacking energy: -106.120 Base-Backbone interact. energy: -3.036 local terms energy: -144.355838 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -26.426 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: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -426.741593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.741593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.272828 (E_RNA) where: Base-Base interactions energy: -292.075 where: short stacking energy: -122.985 Base-Backbone interact. energy: 0.429 local terms energy: -135.627149 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -616.326067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.326067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.531559 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -178.342 Base-Backbone interact. energy: -0.956 local terms energy: -190.619035 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.266 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: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -576.950405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.950405 (E_RNA) where: Base-Base interactions energy: -396.042 where: short stacking energy: -159.597 Base-Backbone interact. energy: -2.553 local terms energy: -178.355094 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -592.324037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.324037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.552060 (E_RNA) where: Base-Base interactions energy: -423.007 where: short stacking energy: -170.729 Base-Backbone interact. energy: -2.966 local terms energy: -166.579184 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -45.338 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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -534.589769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.589769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.647059 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.399 local terms energy: -162.601691 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -513.868946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.868946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.105931 (E_RNA) where: Base-Base interactions energy: -352.490 where: short stacking energy: -141.070 Base-Backbone interact. energy: 3.923 local terms energy: -165.538938 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -41.179 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: 284 Temperature: 1.150000 Total energy: -491.713175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.713175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.748287 (E_RNA) where: Base-Base interactions energy: -353.427 where: short stacking energy: -146.153 Base-Backbone interact. energy: 0.002 local terms energy: -138.323119 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -28.335 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: 284 Temperature: 1.200000 Total energy: -467.630076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.630076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.746199 (E_RNA) where: Base-Base interactions energy: -330.518 where: short stacking energy: -141.617 Base-Backbone interact. energy: -0.076 local terms energy: -137.151486 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -31.052 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: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -430.268560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.268560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.441292 (E_RNA) where: Base-Base interactions energy: -286.888 where: short stacking energy: -125.188 Base-Backbone interact. energy: -0.010 local terms energy: -143.543696 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -27.358 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: 284 Temperature: 1.300000 Total energy: -424.992025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.992025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.314334 (E_RNA) where: Base-Base interactions energy: -291.472 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.327 local terms energy: -133.515359 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -453.722522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.722522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.044117 (E_RNA) where: Base-Base interactions energy: -306.974 where: short stacking energy: -117.803 Base-Backbone interact. energy: -0.590 local terms energy: -146.479998 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -614.405786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.405786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.757582 (E_RNA) where: Base-Base interactions energy: -425.637 where: short stacking energy: -173.605 Base-Backbone interact. energy: -1.318 local terms energy: -187.803304 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -45.821 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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -586.869337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.869337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014431 (E_RNA) where: Base-Base interactions energy: -405.898 where: short stacking energy: -171.511 Base-Backbone interact. energy: -0.029 local terms energy: -181.087014 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -580.161100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.161100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.293950 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -159.396 Base-Backbone interact. energy: -1.438 local terms energy: -158.696180 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -548.644199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.644199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.779520 (E_RNA) where: Base-Base interactions energy: -384.510 where: short stacking energy: -160.968 Base-Backbone interact. energy: 1.359 local terms energy: -165.628724 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -40.433 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: 285 Temperature: 1.100000 Total energy: -509.798260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.798260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.987473 (E_RNA) where: Base-Base interactions energy: -353.633 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.483 local terms energy: -155.870972 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -496.450688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.450688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.790256 (E_RNA) where: Base-Base interactions energy: -332.608 where: short stacking energy: -124.493 Base-Backbone interact. energy: -0.611 local terms energy: -163.570865 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -458.325056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.325056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.936156 (E_RNA) where: Base-Base interactions energy: -315.826 where: short stacking energy: -122.290 Base-Backbone interact. energy: -1.292 local terms energy: -141.817676 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -21.916 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: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -401.924125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.924125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.086123 (E_RNA) where: Base-Base interactions energy: -264.553 where: short stacking energy: -94.275 Base-Backbone interact. energy: -2.781 local terms energy: -134.752258 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -388.074154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.074154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.536808 (E_RNA) where: Base-Base interactions energy: -271.025 where: short stacking energy: -106.885 Base-Backbone interact. energy: -0.014 local terms energy: -117.498019 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -436.843759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.843759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.074069 (E_RNA) where: Base-Base interactions energy: -292.518 where: short stacking energy: -103.195 Base-Backbone interact. energy: 3.243 local terms energy: -147.798459 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -607.155083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.155083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.211640 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -180.127 Base-Backbone interact. energy: 1.026 local terms energy: -187.809793 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -588.976584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.976584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142517 (E_RNA) where: Base-Base interactions energy: -410.996 where: short stacking energy: -180.964 Base-Backbone interact. energy: -0.478 local terms energy: -177.668939 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -45.139 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: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -541.473862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.473862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.712336 (E_RNA) where: Base-Base interactions energy: -377.592 where: short stacking energy: -140.709 Base-Backbone interact. energy: -1.782 local terms energy: -162.338267 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -574.079920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.079920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.308564 (E_RNA) where: Base-Base interactions energy: -401.045 where: short stacking energy: -154.902 Base-Backbone interact. energy: -3.721 local terms energy: -169.542375 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -512.070659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.070659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.291493 (E_RNA) where: Base-Base interactions energy: -355.905 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.723 local terms energy: -155.664146 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -492.236952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.236952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.725915 (E_RNA) where: Base-Base interactions energy: -342.861 where: short stacking energy: -144.560 Base-Backbone interact. energy: 2.141 local terms energy: -152.006406 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -35.457 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -463.547140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.547140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.735058 (E_RNA) where: Base-Base interactions energy: -323.557 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.094 local terms energy: -140.083497 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -428.069486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.069486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.061738 (E_RNA) where: Base-Base interactions energy: -284.452 where: short stacking energy: -112.904 Base-Backbone interact. energy: -1.795 local terms energy: -142.815594 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -472.323395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.323395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.965616 (E_RNA) where: Base-Base interactions energy: -340.085 where: short stacking energy: -135.114 Base-Backbone interact. energy: 0.732 local terms energy: -133.612651 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -29.786 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -385.786885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.786885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.213286 (E_RNA) where: Base-Base interactions energy: -271.939 where: short stacking energy: -102.499 Base-Backbone interact. energy: 3.300 local terms energy: -117.573686 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -601.075215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.075215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151972 (E_RNA) where: Base-Base interactions energy: -417.600 where: short stacking energy: -172.840 Base-Backbone interact. energy: -2.145 local terms energy: -181.406973 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -578.557032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.557032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.727957 (E_RNA) where: Base-Base interactions energy: -408.789 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.663 local terms energy: -169.275873 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -571.237016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.237016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.555133 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.931 local terms energy: -181.900404 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -572.250716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.250716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.013915 (E_RNA) where: Base-Base interactions energy: -405.692 where: short stacking energy: -162.632 Base-Backbone interact. energy: -1.205 local terms energy: -166.117053 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -504.390232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.390232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.751499 (E_RNA) where: Base-Base interactions energy: -357.318 where: short stacking energy: -146.968 Base-Backbone interact. energy: -1.096 local terms energy: -146.337729 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -26.895 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: 287 Temperature: 1.150000 Total energy: -480.917066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.917066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.164781 (E_RNA) where: Base-Base interactions energy: -329.487 where: short stacking energy: -138.045 Base-Backbone interact. energy: 0.163 local terms energy: -151.839911 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -24.513 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: 287 Temperature: 1.200000 Total energy: -479.340096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.340096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.873718 (E_RNA) where: Base-Base interactions energy: -334.016 where: short stacking energy: -137.203 Base-Backbone interact. energy: 0.798 local terms energy: -146.656111 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -471.043828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.043828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.675590 (E_RNA) where: Base-Base interactions energy: -329.321 where: short stacking energy: -129.747 Base-Backbone interact. energy: -0.315 local terms energy: -142.039982 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -22.794 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: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -390.949509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.949509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.872812 (E_RNA) where: Base-Base interactions energy: -259.990 where: short stacking energy: -111.304 Base-Backbone interact. energy: -1.703 local terms energy: -130.179789 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -378.962753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.962753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.348591 (E_RNA) where: Base-Base interactions energy: -249.333 where: short stacking energy: -107.745 Base-Backbone interact. energy: -1.243 local terms energy: -128.772832 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -582.247725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.247725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360699 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -168.265 Base-Backbone interact. energy: 1.594 local terms energy: -179.933576 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -587.225480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.225480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334898 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -169.617 Base-Backbone interact. energy: -1.815 local terms energy: -166.572553 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -43.058 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: 288 Temperature: 1.000000 Total energy: -596.185964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.185964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.563872 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -170.386 Base-Backbone interact. energy: -2.494 local terms energy: -180.548035 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -563.638126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.638126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.692155 (E_RNA) where: Base-Base interactions energy: -390.514 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.217 local terms energy: -172.960794 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -40.521 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -498.584286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.584286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.892006 (E_RNA) where: Base-Base interactions energy: -340.404 where: short stacking energy: -141.456 Base-Backbone interact. energy: -1.697 local terms energy: -156.791119 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -494.333371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.333371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.856452 (E_RNA) where: Base-Base interactions energy: -337.262 where: short stacking energy: -145.795 Base-Backbone interact. energy: 0.449 local terms energy: -158.043930 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -485.259072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.259072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.527319 (E_RNA) where: Base-Base interactions energy: -336.881 where: short stacking energy: -133.784 Base-Backbone interact. energy: -0.274 local terms energy: -148.371888 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -443.682743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.682743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.991730 (E_RNA) where: Base-Base interactions energy: -311.533 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.407 local terms energy: -132.052511 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -409.111590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.111590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.345371 (E_RNA) where: Base-Base interactions energy: -283.361 where: short stacking energy: -113.077 Base-Backbone interact. energy: -1.690 local terms energy: -124.293971 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -405.773758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.773758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.027718 (E_RNA) where: Base-Base interactions energy: -268.445 where: short stacking energy: -112.478 Base-Backbone interact. energy: 0.302 local terms energy: -137.884597 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -593.055319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.055319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133006 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -177.262 Base-Backbone interact. energy: -1.089 local terms energy: -188.879100 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -600.443787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.443787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.630285 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -173.049 Base-Backbone interact. energy: -1.282 local terms energy: -185.632028 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -583.937591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.937591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172911 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -158.916 Base-Backbone interact. energy: 0.800 local terms energy: -171.633110 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -40.222 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: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -551.878322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.878322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.636582 (E_RNA) where: Base-Base interactions energy: -386.469 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.832 local terms energy: -165.335767 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -514.809867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.809867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.068483 (E_RNA) where: Base-Base interactions energy: -343.562 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.512 local terms energy: -170.993988 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -507.474275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.474275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.701760 (E_RNA) where: Base-Base interactions energy: -356.393 where: short stacking energy: -141.440 Base-Backbone interact. energy: -0.303 local terms energy: -151.005278 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -488.903246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.903246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.134024 (E_RNA) where: Base-Base interactions energy: -334.381 where: short stacking energy: -140.223 Base-Backbone interact. energy: -0.323 local terms energy: -154.429872 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -31.936 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -482.670058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.670058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.879572 (E_RNA) where: Base-Base interactions energy: -322.085 where: short stacking energy: -131.989 Base-Backbone interact. energy: -0.173 local terms energy: -160.622216 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -403.448327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.448327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.022016 (E_RNA) where: Base-Base interactions energy: -286.546 where: short stacking energy: -124.901 Base-Backbone interact. energy: -0.590 local terms energy: -116.886389 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -410.109453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.109453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.250875 (E_RNA) where: Base-Base interactions energy: -293.059 where: short stacking energy: -112.862 Base-Backbone interact. energy: -1.319 local terms energy: -115.873542 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -604.426297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.426297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.476792 (E_RNA) where: Base-Base interactions energy: -416.488 where: short stacking energy: -175.407 Base-Backbone interact. energy: -3.436 local terms energy: -184.553020 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -597.951345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.951345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.957540 (E_RNA) where: Base-Base interactions energy: -415.296 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.963 local terms energy: -181.698208 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -545.028488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.028488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.161618 (E_RNA) where: Base-Base interactions energy: -379.554 where: short stacking energy: -159.405 Base-Backbone interact. energy: 0.331 local terms energy: -165.938312 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -584.790207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.790207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.993340 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -157.212 Base-Backbone interact. energy: -2.876 local terms energy: -169.668367 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -525.200291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.200291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.491212 (E_RNA) where: Base-Base interactions energy: -369.218 where: short stacking energy: -151.119 Base-Backbone interact. energy: -1.125 local terms energy: -155.147828 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -37.162 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: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -485.919808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.919808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.209308 (E_RNA) where: Base-Base interactions energy: -334.117 where: short stacking energy: -143.849 Base-Backbone interact. energy: -1.374 local terms energy: -150.718665 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -35.658 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: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -487.838907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.838907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.404704 (E_RNA) where: Base-Base interactions energy: -340.092 where: short stacking energy: -143.596 Base-Backbone interact. energy: 1.494 local terms energy: -149.806684 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -475.168050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.168050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.664855 (E_RNA) where: Base-Base interactions energy: -330.349 where: short stacking energy: -142.377 Base-Backbone interact. energy: 0.353 local terms energy: -145.668813 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -405.413481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.413481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.268461 (E_RNA) where: Base-Base interactions energy: -267.281 where: short stacking energy: -112.878 Base-Backbone interact. energy: -0.759 local terms energy: -138.228099 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -23.307 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -402.753329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.753329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.313501 (E_RNA) where: Base-Base interactions energy: -274.946 where: short stacking energy: -117.108 Base-Backbone interact. energy: 2.059 local terms energy: -130.426954 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -20.593 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: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -608.778904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.778904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.888963 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -173.771 Base-Backbone interact. energy: -0.897 local terms energy: -192.370216 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -584.710891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.710891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085855 (E_RNA) where: Base-Base interactions energy: -399.166 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.510 local terms energy: -185.410030 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -45.019 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: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -552.567587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.567587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.041528 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -162.861 Base-Backbone interact. energy: 0.619 local terms energy: -168.625923 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -34.870 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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -587.676075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024802 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -163.081 Base-Backbone interact. energy: -3.915 local terms energy: -179.335753 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -556.661444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.661444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762315 (E_RNA) where: Base-Base interactions energy: -392.887 where: short stacking energy: -155.590 Base-Backbone interact. energy: 1.958 local terms energy: -165.833464 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -499.451770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.451770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.922065 (E_RNA) where: Base-Base interactions energy: -334.426 where: short stacking energy: -146.337 Base-Backbone interact. energy: 0.647 local terms energy: -166.143012 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -476.827727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.827727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.956195 (E_RNA) where: Base-Base interactions energy: -322.684 where: short stacking energy: -135.101 Base-Backbone interact. energy: -1.346 local terms energy: -152.926499 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -463.686381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.686381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.120373 (E_RNA) where: Base-Base interactions energy: -312.783 where: short stacking energy: -134.272 Base-Backbone interact. energy: -0.680 local terms energy: -150.656883 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -35.900 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: 291 Temperature: 1.300000 Total energy: -390.791116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.791116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.821206 (E_RNA) where: Base-Base interactions energy: -274.842 where: short stacking energy: -102.162 Base-Backbone interact. energy: -0.274 local terms energy: -119.704816 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 4.030 (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: 291 Temperature: 1.350000 Total energy: -400.349910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.349910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.262759 (E_RNA) where: Base-Base interactions energy: -280.114 where: short stacking energy: -112.882 Base-Backbone interact. energy: -0.262 local terms energy: -120.886779 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -26.250 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -614.479183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.479183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.688955 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -180.657 Base-Backbone interact. energy: -1.327 local terms energy: -183.449716 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -615.053054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.053054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.124376 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -177.541 Base-Backbone interact. energy: -1.207 local terms energy: -182.457558 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -47.242 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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -563.957147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.957147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.639443 (E_RNA) where: Base-Base interactions energy: -394.267 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.713 local terms energy: -169.659557 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -568.846971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.846971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.975711 (E_RNA) where: Base-Base interactions energy: -398.706 where: short stacking energy: -149.525 Base-Backbone interact. energy: -1.373 local terms energy: -168.896115 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -563.818493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.818493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911530 (E_RNA) where: Base-Base interactions energy: -399.254 where: short stacking energy: -163.056 Base-Backbone interact. energy: 1.597 local terms energy: -166.255137 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -43.715 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: 292 Temperature: 1.150000 Total energy: -474.507644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.507644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.057564 (E_RNA) where: Base-Base interactions energy: -338.788 where: short stacking energy: -122.412 Base-Backbone interact. energy: -1.656 local terms energy: -134.613554 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -35.127 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: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -461.614126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.614126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.965668 (E_RNA) where: Base-Base interactions energy: -317.233 where: short stacking energy: -133.213 Base-Backbone interact. energy: 0.211 local terms energy: -144.943648 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -483.283444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.283444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.742498 (E_RNA) where: Base-Base interactions energy: -317.791 where: short stacking energy: -140.442 Base-Backbone interact. energy: -0.849 local terms energy: -165.102320 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -426.938866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.938866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.107495 (E_RNA) where: Base-Base interactions energy: -285.620 where: short stacking energy: -118.905 Base-Backbone interact. energy: -0.057 local terms energy: -141.430729 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -23.045 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: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -379.261152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.261152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.366826 (E_RNA) where: Base-Base interactions energy: -245.876 where: short stacking energy: -91.808 Base-Backbone interact. energy: -1.088 local terms energy: -132.403089 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -615.898158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.898158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.063494 (E_RNA) where: Base-Base interactions energy: -426.046 where: short stacking energy: -181.288 Base-Backbone interact. energy: -1.262 local terms energy: -188.755768 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -42.953 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -589.465169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.465169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509432 (E_RNA) where: Base-Base interactions energy: -412.664 where: short stacking energy: -179.278 Base-Backbone interact. energy: -1.042 local terms energy: -175.803074 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -555.895646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.895646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.375639 (E_RNA) where: Base-Base interactions energy: -390.101 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.342 local terms energy: -165.932443 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -38.540 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -562.869278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.869278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.017356 (E_RNA) where: Base-Base interactions energy: -393.025 where: short stacking energy: -149.327 Base-Backbone interact. energy: -1.116 local terms energy: -168.876302 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -534.178065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.178065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.469302 (E_RNA) where: Base-Base interactions energy: -379.230 where: short stacking energy: -146.488 Base-Backbone interact. energy: -1.570 local terms energy: -153.669834 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -32.669 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: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -489.615037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.615037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.712284 (E_RNA) where: Base-Base interactions energy: -338.765 where: short stacking energy: -130.631 Base-Backbone interact. energy: 1.688 local terms energy: -152.635043 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -486.202355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.202355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.517411 (E_RNA) where: Base-Base interactions energy: -349.689 where: short stacking energy: -126.301 Base-Backbone interact. energy: -1.171 local terms energy: -135.657971 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -26.083 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: 293 Temperature: 1.250000 Total energy: -472.290361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.290361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.532317 (E_RNA) where: Base-Base interactions energy: -330.176 where: short stacking energy: -126.059 Base-Backbone interact. energy: -0.136 local terms energy: -142.220159 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -24.592 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: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -426.575697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.575697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.598570 (E_RNA) where: Base-Base interactions energy: -302.657 where: short stacking energy: -126.675 Base-Backbone interact. energy: -0.933 local terms energy: -123.008815 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -23.082 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -383.571760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.571760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.958341 (E_RNA) where: Base-Base interactions energy: -259.373 where: short stacking energy: -100.706 Base-Backbone interact. energy: 3.143 local terms energy: -127.728655 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -4.280 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -612.142677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.142677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.171009 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -185.079 Base-Backbone interact. energy: -0.345 local terms energy: -181.917323 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -595.339802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.339802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.366809 (E_RNA) where: Base-Base interactions energy: -421.713 where: short stacking energy: -178.089 Base-Backbone interact. energy: -0.473 local terms energy: -173.181622 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -558.285272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.285272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.338264 (E_RNA) where: Base-Base interactions energy: -383.485 where: short stacking energy: -162.482 Base-Backbone interact. energy: 0.658 local terms energy: -175.511342 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -567.255236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.255236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.409942 (E_RNA) where: Base-Base interactions energy: -409.392 where: short stacking energy: -157.563 Base-Backbone interact. energy: -1.170 local terms energy: -156.848061 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -477.485137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.485137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.785128 (E_RNA) where: Base-Base interactions energy: -324.636 where: short stacking energy: -127.553 Base-Backbone interact. energy: 0.380 local terms energy: -153.529371 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -33.170 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: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -517.744943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.744943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.195011 (E_RNA) where: Base-Base interactions energy: -370.294 where: short stacking energy: -161.625 Base-Backbone interact. energy: 2.294 local terms energy: -150.194460 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -487.888323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.888323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.906555 (E_RNA) where: Base-Base interactions energy: -351.786 where: short stacking energy: -145.131 Base-Backbone interact. energy: 2.673 local terms energy: -138.794203 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -443.393430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.393430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.624114 (E_RNA) where: Base-Base interactions energy: -305.214 where: short stacking energy: -120.723 Base-Backbone interact. energy: -1.065 local terms energy: -137.345266 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -389.867526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.867526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.162693 (E_RNA) where: Base-Base interactions energy: -270.657 where: short stacking energy: -122.170 Base-Backbone interact. energy: -0.237 local terms energy: -119.269287 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -395.128193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.128193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.778146 (E_RNA) where: Base-Base interactions energy: -247.094 where: short stacking energy: -106.538 Base-Backbone interact. energy: -1.119 local terms energy: -147.564420 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -624.940869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.940869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.059510 (E_RNA) where: Base-Base interactions energy: -433.486 where: short stacking energy: -184.580 Base-Backbone interact. energy: -1.015 local terms energy: -190.558637 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -561.203877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.203877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.237527 (E_RNA) where: Base-Base interactions energy: -386.408 where: short stacking energy: -159.703 Base-Backbone interact. energy: -1.003 local terms energy: -173.826492 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -38.164 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: 295 Temperature: 1.000000 Total energy: -574.286342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.286342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.477329 (E_RNA) where: Base-Base interactions energy: -400.426 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.236 local terms energy: -173.815877 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -36.983 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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -558.728962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.728962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.783145 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -152.312 Base-Backbone interact. energy: -2.841 local terms energy: -158.954457 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -43.687 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: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -498.714160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.714160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.422195 (E_RNA) where: Base-Base interactions energy: -352.209 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.799 local terms energy: -146.414328 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -33.799 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: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -515.579023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.579023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.835230 (E_RNA) where: Base-Base interactions energy: -359.030 where: short stacking energy: -132.356 Base-Backbone interact. energy: -0.251 local terms energy: -156.554119 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -517.452192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.452192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.501475 (E_RNA) where: Base-Base interactions energy: -359.231 where: short stacking energy: -143.289 Base-Backbone interact. energy: -1.606 local terms energy: -156.664458 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -435.284479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.284479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.770659 (E_RNA) where: Base-Base interactions energy: -304.025 where: short stacking energy: -114.943 Base-Backbone interact. energy: -0.562 local terms energy: -131.184287 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -30.847 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: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -413.957563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.957563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.729618 (E_RNA) where: Base-Base interactions energy: -281.689 where: short stacking energy: -107.095 Base-Backbone interact. energy: -0.636 local terms energy: -132.405024 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -399.476537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.476537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.734800 (E_RNA) where: Base-Base interactions energy: -273.379 where: short stacking energy: -128.701 Base-Backbone interact. energy: 0.155 local terms energy: -126.510074 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -609.862308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.862308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.026752 (E_RNA) where: Base-Base interactions energy: -421.012 where: short stacking energy: -175.250 Base-Backbone interact. energy: -0.805 local terms energy: -188.209883 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -568.051818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.051818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.245723 (E_RNA) where: Base-Base interactions energy: -390.922 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.441 local terms energy: -176.882656 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -37.073 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: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -571.732677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.732677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.896812 (E_RNA) where: Base-Base interactions energy: -397.771 where: short stacking energy: -150.966 Base-Backbone interact. energy: -1.332 local terms energy: -172.794099 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -554.054705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.054705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.121924 (E_RNA) where: Base-Base interactions energy: -392.178 where: short stacking energy: -143.453 Base-Backbone interact. energy: -1.378 local terms energy: -160.565865 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -492.564487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.564487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.614270 (E_RNA) where: Base-Base interactions energy: -328.899 where: short stacking energy: -137.566 Base-Backbone interact. energy: -0.562 local terms energy: -163.153516 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -32.711 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: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -503.445023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.445023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.121304 (E_RNA) where: Base-Base interactions energy: -361.687 where: short stacking energy: -140.413 Base-Backbone interact. energy: -2.461 local terms energy: -139.973203 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -29.641 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: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -505.506782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.506782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.100786 (E_RNA) where: Base-Base interactions energy: -366.801 where: short stacking energy: -152.742 Base-Backbone interact. energy: -1.351 local terms energy: -137.948968 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -423.362621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.362621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.860889 (E_RNA) where: Base-Base interactions energy: -287.691 where: short stacking energy: -127.635 Base-Backbone interact. energy: 0.573 local terms energy: -136.742881 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -401.760106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.760106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.081251 (E_RNA) where: Base-Base interactions energy: -279.071 where: short stacking energy: -106.299 Base-Backbone interact. energy: -1.897 local terms energy: -121.113254 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -16.927 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: 296 Temperature: 1.350000 Total energy: -414.203059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.203059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.511846 (E_RNA) where: Base-Base interactions energy: -267.778 where: short stacking energy: -116.145 Base-Backbone interact. energy: -0.363 local terms energy: -146.370805 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -29.731 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: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -613.912098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.912098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.132730 (E_RNA) where: Base-Base interactions energy: -424.446 where: short stacking energy: -180.360 Base-Backbone interact. energy: -0.691 local terms energy: -188.995677 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -45.641 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -582.501418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.501418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.630528 (E_RNA) where: Base-Base interactions energy: -396.408 where: short stacking energy: -165.042 Base-Backbone interact. energy: -1.589 local terms energy: -184.633380 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -565.713086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.713086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.911976 (E_RNA) where: Base-Base interactions energy: -391.822 where: short stacking energy: -165.636 Base-Backbone interact. energy: -1.435 local terms energy: -172.654720 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -37.691 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -547.277323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.277323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.580393 (E_RNA) where: Base-Base interactions energy: -372.246 where: short stacking energy: -152.604 Base-Backbone interact. energy: -1.979 local terms energy: -173.355227 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -493.310080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.310080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.516011 (E_RNA) where: Base-Base interactions energy: -344.669 where: short stacking energy: -149.019 Base-Backbone interact. energy: -2.334 local terms energy: -146.513068 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -31.367 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: 297 Temperature: 1.150000 Total energy: -507.243484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.243484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.752491 (E_RNA) where: Base-Base interactions energy: -349.984 where: short stacking energy: -138.247 Base-Backbone interact. energy: -1.222 local terms energy: -156.546633 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -494.570434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.570434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.161006 (E_RNA) where: Base-Base interactions energy: -339.545 where: short stacking energy: -127.392 Base-Backbone interact. energy: -1.095 local terms energy: -154.521458 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -22.205 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: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -426.877866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.877866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.499686 (E_RNA) where: Base-Base interactions energy: -295.139 where: short stacking energy: -126.696 Base-Backbone interact. energy: -1.156 local terms energy: -131.204608 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -423.118396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.118396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.888386 (E_RNA) where: Base-Base interactions energy: -278.064 where: short stacking energy: -120.366 Base-Backbone interact. energy: 0.403 local terms energy: -146.227715 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -26.231 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: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -424.036970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.036970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.499300 (E_RNA) where: Base-Base interactions energy: -292.494 where: short stacking energy: -114.766 Base-Backbone interact. energy: -1.323 local terms energy: -130.681797 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -591.646516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.646516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.243011 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.990 local terms energy: -176.450915 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -37.562 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: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -588.844043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.844043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176992 (E_RNA) where: Base-Base interactions energy: -417.836 where: short stacking energy: -175.128 Base-Backbone interact. energy: -0.225 local terms energy: -171.115526 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -571.616452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.134502 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.659 local terms energy: -171.800727 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -41.952 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -578.652218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.652218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.949982 (E_RNA) where: Base-Base interactions energy: -408.896 where: short stacking energy: -154.714 Base-Backbone interact. energy: -1.347 local terms energy: -168.707561 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -525.232029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.232029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.465533 (E_RNA) where: Base-Base interactions energy: -375.804 where: short stacking energy: -133.757 Base-Backbone interact. energy: 1.551 local terms energy: -151.213109 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -31.654 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: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -461.655297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.655297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.239293 (E_RNA) where: Base-Base interactions energy: -300.863 where: short stacking energy: -126.544 Base-Backbone interact. energy: -2.087 local terms energy: -159.289809 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -468.912905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.912905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.076493 (E_RNA) where: Base-Base interactions energy: -316.115 where: short stacking energy: -136.047 Base-Backbone interact. energy: -2.928 local terms energy: -151.032689 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -406.327827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.327827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.354889 (E_RNA) where: Base-Base interactions energy: -267.576 where: short stacking energy: -108.798 Base-Backbone interact. energy: -1.803 local terms energy: -136.976282 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -28.682 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: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -442.664257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.664257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.255035 (E_RNA) where: Base-Base interactions energy: -306.207 where: short stacking energy: -115.507 Base-Backbone interact. energy: -0.501 local terms energy: -136.546946 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -32.933 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: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -384.836750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.836750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.702626 (E_RNA) where: Base-Base interactions energy: -256.666 where: short stacking energy: -119.800 Base-Backbone interact. energy: -1.609 local terms energy: -127.428230 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -3.865 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -598.952056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.952056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.244435 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -167.763 Base-Backbone interact. energy: -2.429 local terms energy: -188.490226 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -580.195612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447681 (E_RNA) where: Base-Base interactions energy: -394.022 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.878 local terms energy: -185.548463 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -596.120990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.120990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149738 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -165.324 Base-Backbone interact. energy: 1.240 local terms energy: -183.766733 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -556.020143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.020143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.087454 (E_RNA) where: Base-Base interactions energy: -393.441 where: short stacking energy: -155.797 Base-Backbone interact. energy: -1.192 local terms energy: -161.454800 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -37.451 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: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -558.439059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.439059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.763068 (E_RNA) where: Base-Base interactions energy: -386.124 where: short stacking energy: -152.423 Base-Backbone interact. energy: -3.562 local terms energy: -169.077827 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -483.158756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.158756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.348001 (E_RNA) where: Base-Base interactions energy: -317.548 where: short stacking energy: -129.852 Base-Backbone interact. energy: 0.171 local terms energy: -165.970974 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -33.266 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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -450.110819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.110819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.670541 (E_RNA) where: Base-Base interactions energy: -314.193 where: short stacking energy: -123.549 Base-Backbone interact. energy: -0.854 local terms energy: -135.623368 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -455.114016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.114016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.395629 (E_RNA) where: Base-Base interactions energy: -315.698 where: short stacking energy: -128.809 Base-Backbone interact. energy: -0.296 local terms energy: -139.401973 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -396.602425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.602425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.086139 (E_RNA) where: Base-Base interactions energy: -280.746 where: short stacking energy: -103.542 Base-Backbone interact. energy: -1.998 local terms energy: -114.342154 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -406.706499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.706499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.044851 (E_RNA) where: Base-Base interactions energy: -289.591 where: short stacking energy: -118.237 Base-Backbone interact. energy: 5.432 local terms energy: -122.885903 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -23.181 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: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -592.560438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.560438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600998 (E_RNA) where: Base-Base interactions energy: -408.086 where: short stacking energy: -161.356 Base-Backbone interact. energy: -1.920 local terms energy: -182.595365 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -580.370699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.370699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917769 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.498 local terms energy: -175.002865 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -44.126 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: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -586.062615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.062615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.128156 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -175.648 Base-Backbone interact. energy: 1.819 local terms energy: -173.156769 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -45.675 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -549.627285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.627285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.000091 (E_RNA) where: Base-Base interactions energy: -385.104 where: short stacking energy: -148.937 Base-Backbone interact. energy: -0.412 local terms energy: -164.484110 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -39.952 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: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -554.138380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.138380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901658 (E_RNA) where: Base-Base interactions energy: -396.305 where: short stacking energy: -149.056 Base-Backbone interact. energy: 1.461 local terms energy: -160.057745 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -518.956341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.956341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.247213 (E_RNA) where: Base-Base interactions energy: -369.803 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.939 local terms energy: -148.505956 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -479.216055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.216055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.550714 (E_RNA) where: Base-Base interactions energy: -336.047 where: short stacking energy: -132.852 Base-Backbone interact. energy: -0.143 local terms energy: -143.361067 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -446.670131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.670131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.929556 (E_RNA) where: Base-Base interactions energy: -318.341 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.654 local terms energy: -127.934490 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -434.121805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.121805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.524486 (E_RNA) where: Base-Base interactions energy: -287.603 where: short stacking energy: -120.929 Base-Backbone interact. energy: -1.088 local terms energy: -145.833062 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -396.644003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.644003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.794212 (E_RNA) where: Base-Base interactions energy: -279.468 where: short stacking energy: -109.175 Base-Backbone interact. energy: 0.167 local terms energy: -117.492260 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -591.377087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.662049 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -169.864 Base-Backbone interact. energy: -1.437 local terms energy: -173.526098 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -596.975535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.975535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.262106 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -177.504 Base-Backbone interact. energy: 0.459 local terms energy: -183.191790 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -571.521892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.521892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.887992 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.807 local terms energy: -184.025610 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -571.580347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.580347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.711563 (E_RNA) where: Base-Base interactions energy: -404.820 where: short stacking energy: -148.499 Base-Backbone interact. energy: -1.125 local terms energy: -165.766518 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -541.516554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.516554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.647294 (E_RNA) where: Base-Base interactions energy: -377.155 where: short stacking energy: -161.398 Base-Backbone interact. energy: 0.215 local terms energy: -164.707612 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -497.266286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.266286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.381845 (E_RNA) where: Base-Base interactions energy: -349.138 where: short stacking energy: -135.380 Base-Backbone interact. energy: -1.544 local terms energy: -146.699748 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -478.026212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.026212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.410327 (E_RNA) where: Base-Base interactions energy: -323.196 where: short stacking energy: -132.902 Base-Backbone interact. energy: -0.572 local terms energy: -154.642126 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -30.779 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: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -443.471073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.471073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.592039 (E_RNA) where: Base-Base interactions energy: -298.403 where: short stacking energy: -115.254 Base-Backbone interact. energy: -0.625 local terms energy: -145.563169 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -441.093625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.093625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.229778 (E_RNA) where: Base-Base interactions energy: -307.408 where: short stacking energy: -127.408 Base-Backbone interact. energy: 2.748 local terms energy: -136.569816 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -375.079766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.079766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.391064 (E_RNA) where: Base-Base interactions energy: -270.126 where: short stacking energy: -106.089 Base-Backbone interact. energy: 0.690 local terms energy: -105.954993 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -21.745 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: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -603.876619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.876619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.075523 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -168.253 Base-Backbone interact. energy: -1.572 local terms energy: -181.643457 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -590.297363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.297363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.744992 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -158.532 Base-Backbone interact. energy: 0.968 local terms energy: -181.572371 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -586.769913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.769913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.187435 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -152.416 Base-Backbone interact. energy: -2.466 local terms energy: -178.079197 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -562.121815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.121815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.177776 (E_RNA) where: Base-Base interactions energy: -381.133 where: short stacking energy: -161.001 Base-Backbone interact. energy: 0.608 local terms energy: -181.652747 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -40.689 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: 302 Temperature: 1.100000 Total energy: -530.572392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.572392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.970361 (E_RNA) where: Base-Base interactions energy: -367.111 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.328 local terms energy: -163.530936 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -34.707 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: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -523.128284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.128284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.272902 (E_RNA) where: Base-Base interactions energy: -360.381 where: short stacking energy: -153.667 Base-Backbone interact. energy: 0.622 local terms energy: -163.514334 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -472.542788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.542788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.902269 (E_RNA) where: Base-Base interactions energy: -324.722 where: short stacking energy: -125.899 Base-Backbone interact. energy: -1.175 local terms energy: -147.004752 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -30.787 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: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -414.103922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.103922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.230326 (E_RNA) where: Base-Base interactions energy: -281.763 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.959 local terms energy: -131.507719 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -432.899744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.899744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.073044 (E_RNA) where: Base-Base interactions energy: -304.291 where: short stacking energy: -121.600 Base-Backbone interact. energy: -1.356 local terms energy: -127.426231 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -23.221 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: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -402.339158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.339158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.200651 (E_RNA) where: Base-Base interactions energy: -274.522 where: short stacking energy: -120.760 Base-Backbone interact. energy: 5.433 local terms energy: -134.111926 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -616.568442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.568442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.732732 (E_RNA) where: Base-Base interactions energy: -436.251 where: short stacking energy: -171.821 Base-Backbone interact. energy: 0.718 local terms energy: -181.199803 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -617.291816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.291816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.538940 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -177.481 Base-Backbone interact. energy: -2.355 local terms energy: -183.413179 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -564.255175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.255175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335320 (E_RNA) where: Base-Base interactions energy: -399.922 where: short stacking energy: -156.063 Base-Backbone interact. energy: -1.322 local terms energy: -163.091485 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -570.176446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.176446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.195995 (E_RNA) where: Base-Base interactions energy: -396.580 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.197 local terms energy: -173.419083 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -510.794156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.794156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.028514 (E_RNA) where: Base-Base interactions energy: -335.805 where: short stacking energy: -135.682 Base-Backbone interact. energy: -0.837 local terms energy: -174.385828 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -32.289 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: 303 Temperature: 1.150000 Total energy: -514.848917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.848917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.439513 (E_RNA) where: Base-Base interactions energy: -359.079 where: short stacking energy: -151.669 Base-Backbone interact. energy: 0.267 local terms energy: -156.627562 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -481.586519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.586519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.122210 (E_RNA) where: Base-Base interactions energy: -342.907 where: short stacking energy: -128.524 Base-Backbone interact. energy: 3.384 local terms energy: -142.599058 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -445.883026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.883026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.615148 (E_RNA) where: Base-Base interactions energy: -305.515 where: short stacking energy: -121.181 Base-Backbone interact. energy: 0.017 local terms energy: -141.116395 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -411.654788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.654788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.925134 (E_RNA) where: Base-Base interactions energy: -278.167 where: short stacking energy: -116.005 Base-Backbone interact. energy: -0.025 local terms energy: -133.732804 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -384.275619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.275619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.904315 (E_RNA) where: Base-Base interactions energy: -261.846 where: short stacking energy: -99.047 Base-Backbone interact. energy: -0.723 local terms energy: -122.335260 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -9.406 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -612.480526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.480526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.549392 (E_RNA) where: Base-Base interactions energy: -437.527 where: short stacking energy: -170.031 Base-Backbone interact. energy: -4.288 local terms energy: -170.735022 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -40.172 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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -603.904075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.904075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.293558 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -179.882 Base-Backbone interact. energy: 0.431 local terms energy: -181.416169 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -42.337 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: 304 Temperature: 1.000000 Total energy: -579.957288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.957288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.992393 (E_RNA) where: Base-Base interactions energy: -399.332 where: short stacking energy: -163.348 Base-Backbone interact. energy: 0.126 local terms energy: -180.786663 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -563.093620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.093620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.460355 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -160.445 Base-Backbone interact. energy: 0.103 local terms energy: -167.184462 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -35.095 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -520.714416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.714416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.762871 (E_RNA) where: Base-Base interactions energy: -351.439 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.765 local terms energy: -168.558385 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -516.431087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.431087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.769356 (E_RNA) where: Base-Base interactions energy: -358.274 where: short stacking energy: -147.633 Base-Backbone interact. energy: 0.751 local terms energy: -159.246358 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -478.972853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.972853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.392606 (E_RNA) where: Base-Base interactions energy: -324.996 where: short stacking energy: -136.020 Base-Backbone interact. energy: -0.335 local terms energy: -154.061609 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -458.545103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.545103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.949559 (E_RNA) where: Base-Base interactions energy: -324.338 where: short stacking energy: -129.326 Base-Backbone interact. energy: 3.972 local terms energy: -138.583604 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -426.663071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.663071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.959318 (E_RNA) where: Base-Base interactions energy: -284.986 where: short stacking energy: -129.995 Base-Backbone interact. energy: -1.782 local terms energy: -140.191594 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -28.946 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: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -378.269179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.269179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.530460 (E_RNA) where: Base-Base interactions energy: -255.912 where: short stacking energy: -97.554 Base-Backbone interact. energy: 3.545 local terms energy: -126.163827 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -625.322579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.322579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.600426 (E_RNA) where: Base-Base interactions energy: -437.915 where: short stacking energy: -181.559 Base-Backbone interact. energy: -3.903 local terms energy: -183.782387 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -591.539985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.539985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.715200 (E_RNA) where: Base-Base interactions energy: -415.002 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.666 local terms energy: -176.047690 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -42.550 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: 305 Temperature: 1.000000 Total energy: -564.133699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.133699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294806 (E_RNA) where: Base-Base interactions energy: -392.639 where: short stacking energy: -157.019 Base-Backbone interact. energy: -1.561 local terms energy: -170.095072 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -551.107187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.107187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.363253 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.297 local terms energy: -174.989829 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -530.886706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.886706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.059150 (E_RNA) where: Base-Base interactions energy: -371.623 where: short stacking energy: -158.520 Base-Backbone interact. energy: 2.116 local terms energy: -161.552276 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -496.913293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.913293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.970748 (E_RNA) where: Base-Base interactions energy: -351.816 where: short stacking energy: -133.899 Base-Backbone interact. energy: -1.540 local terms energy: -143.614493 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -28.474 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: 305 Temperature: 1.200000 Total energy: -473.563397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.563397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.391473 (E_RNA) where: Base-Base interactions energy: -314.803 where: short stacking energy: -120.290 Base-Backbone interact. energy: -0.797 local terms energy: -158.791323 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -461.152492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.152492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.517336 (E_RNA) where: Base-Base interactions energy: -325.716 where: short stacking energy: -129.480 Base-Backbone interact. energy: -0.360 local terms energy: -135.441401 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -27.039 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: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -405.519722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.519722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.982739 (E_RNA) where: Base-Base interactions energy: -265.243 where: short stacking energy: -108.944 Base-Backbone interact. energy: 0.972 local terms energy: -141.711966 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -400.405494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.405494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.835795 (E_RNA) where: Base-Base interactions energy: -267.772 where: short stacking energy: -103.317 Base-Backbone interact. energy: 1.756 local terms energy: -134.819847 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -595.679056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.679056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.008715 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.502 local terms energy: -180.363940 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -605.729157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.729157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.852997 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -165.674 Base-Backbone interact. energy: -1.306 local terms energy: -178.386961 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -45.903 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: 306 Temperature: 1.000000 Total energy: -575.173900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.173900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.577049 (E_RNA) where: Base-Base interactions energy: -392.260 where: short stacking energy: -158.743 Base-Backbone interact. energy: 0.091 local terms energy: -183.408301 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -557.625149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.625149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.722408 (E_RNA) where: Base-Base interactions energy: -394.983 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.887 local terms energy: -161.852324 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -518.031804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.031804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.224570 (E_RNA) where: Base-Base interactions energy: -362.346 where: short stacking energy: -150.417 Base-Backbone interact. energy: 0.996 local terms energy: -156.874238 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -498.019047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.019047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.212785 (E_RNA) where: Base-Base interactions energy: -336.212 where: short stacking energy: -137.994 Base-Backbone interact. energy: -1.010 local terms energy: -160.990488 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -27.103 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: 306 Temperature: 1.200000 Total energy: -477.737358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.737358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.975109 (E_RNA) where: Base-Base interactions energy: -330.506 where: short stacking energy: -125.465 Base-Backbone interact. energy: -0.872 local terms energy: -146.596629 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -454.642955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.642955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.093024 (E_RNA) where: Base-Base interactions energy: -323.181 where: short stacking energy: -123.533 Base-Backbone interact. energy: 1.151 local terms energy: -133.063100 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -417.303679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.303679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.474743 (E_RNA) where: Base-Base interactions energy: -287.380 where: short stacking energy: -107.248 Base-Backbone interact. energy: -1.372 local terms energy: -128.722728 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -19.317 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: 306 Temperature: 1.350000 Total energy: -386.275279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.275279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.557705 (E_RNA) where: Base-Base interactions energy: -264.999 where: short stacking energy: -108.744 Base-Backbone interact. energy: -0.694 local terms energy: -120.865142 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -608.334564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.334564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.566858 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.484 local terms energy: -193.789896 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -45.852 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: 307 Temperature: 0.950000 Total energy: -576.633117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.633117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.703675 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -162.853 Base-Backbone interact. energy: 0.152 local terms energy: -183.657246 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -45.178 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: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -604.074252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.074252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.293852 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -157.396 Base-Backbone interact. energy: -1.729 local terms energy: -177.503270 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -555.653637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.653637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.887900 (E_RNA) where: Base-Base interactions energy: -384.161 where: short stacking energy: -152.696 Base-Backbone interact. energy: -1.698 local terms energy: -170.029244 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -525.544023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.544023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.753701 (E_RNA) where: Base-Base interactions energy: -364.386 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.132 local terms energy: -161.235455 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -41.288 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: 307 Temperature: 1.150000 Total energy: -495.227074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.227074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.384662 (E_RNA) where: Base-Base interactions energy: -335.179 where: short stacking energy: -150.657 Base-Backbone interact. energy: -3.035 local terms energy: -157.170622 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -35.825 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: 307 Temperature: 1.200000 Total energy: -475.799171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.799171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.964953 (E_RNA) where: Base-Base interactions energy: -326.178 where: short stacking energy: -131.971 Base-Backbone interact. energy: -1.118 local terms energy: -148.668280 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -430.586147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.586147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.083777 (E_RNA) where: Base-Base interactions energy: -292.374 where: short stacking energy: -119.649 Base-Backbone interact. energy: 1.096 local terms energy: -139.805437 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -402.104715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.104715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.311093 (E_RNA) where: Base-Base interactions energy: -274.632 where: short stacking energy: -106.732 Base-Backbone interact. energy: -1.134 local terms energy: -126.545148 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -396.680013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.680013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.020236 (E_RNA) where: Base-Base interactions energy: -256.559 where: short stacking energy: -106.026 Base-Backbone interact. energy: 2.832 local terms energy: -143.292980 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -608.555911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.555911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.597914 (E_RNA) where: Base-Base interactions energy: -421.535 where: short stacking energy: -175.268 Base-Backbone interact. energy: -1.401 local terms energy: -185.661522 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -45.325 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -580.346690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.346690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500254 (E_RNA) where: Base-Base interactions energy: -399.898 where: short stacking energy: -163.274 Base-Backbone interact. energy: 0.080 local terms energy: -180.683127 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -37.477 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: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -591.587677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.587677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.844008 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -157.666 Base-Backbone interact. energy: -2.026 local terms energy: -162.211126 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -41.911 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -551.628317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.628317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.183579 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -160.020 Base-Backbone interact. energy: -0.311 local terms energy: -153.886208 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -529.610546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.610546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.651492 (E_RNA) where: Base-Base interactions energy: -380.058 where: short stacking energy: -157.611 Base-Backbone interact. energy: 1.250 local terms energy: -150.842900 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -473.833606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.833606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.971063 (E_RNA) where: Base-Base interactions energy: -326.296 where: short stacking energy: -155.225 Base-Backbone interact. energy: 1.947 local terms energy: -149.622170 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -519.283302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.283302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.575425 (E_RNA) where: Base-Base interactions energy: -367.238 where: short stacking energy: -143.984 Base-Backbone interact. energy: -1.335 local terms energy: -151.002659 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -36.051 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: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -445.800896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.800896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.416237 (E_RNA) where: Base-Base interactions energy: -304.175 where: short stacking energy: -113.756 Base-Backbone interact. energy: -2.627 local terms energy: -139.613362 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -19.738 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: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -420.088876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.088876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.556549 (E_RNA) where: Base-Base interactions energy: -283.304 where: short stacking energy: -122.890 Base-Backbone interact. energy: 1.222 local terms energy: -138.474184 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -29.996 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -410.520613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.520613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.712831 (E_RNA) where: Base-Base interactions energy: -281.462 where: short stacking energy: -119.796 Base-Backbone interact. energy: 1.430 local terms energy: -130.680133 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -24.507 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: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -604.656563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.656563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.035336 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -178.935 Base-Backbone interact. energy: -1.351 local terms energy: -175.662938 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -597.061448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.260244 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -160.157 Base-Backbone interact. energy: -2.969 local terms energy: -178.587057 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -558.284059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.284059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.438026 (E_RNA) where: Base-Base interactions energy: -385.999 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.453 local terms energy: -171.985778 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -42.919 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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -560.110666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.110666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.317803 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -162.459 Base-Backbone interact. energy: 0.581 local terms energy: -153.381442 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -528.597436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.597436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.850682 (E_RNA) where: Base-Base interactions energy: -373.489 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.327 local terms energy: -155.034854 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -512.061253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.061253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.157694 (E_RNA) where: Base-Base interactions energy: -349.671 where: short stacking energy: -134.871 Base-Backbone interact. energy: -1.313 local terms energy: -161.173831 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -27.536 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: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -472.570686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.570686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.779979 (E_RNA) where: Base-Base interactions energy: -319.108 where: short stacking energy: -132.393 Base-Backbone interact. energy: -2.248 local terms energy: -151.424146 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -26.315 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: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -446.907752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.907752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.222383 (E_RNA) where: Base-Base interactions energy: -300.610 where: short stacking energy: -117.669 Base-Backbone interact. energy: -1.163 local terms energy: -145.449898 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -437.304167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.304167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.746330 (E_RNA) where: Base-Base interactions energy: -303.369 where: short stacking energy: -129.498 Base-Backbone interact. energy: -1.177 local terms energy: -133.199759 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -412.911167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.911167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.961807 (E_RNA) where: Base-Base interactions energy: -276.520 where: short stacking energy: -116.112 Base-Backbone interact. energy: -1.521 local terms energy: -134.920190 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -22.255 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: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -618.662346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.662346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.223919 (E_RNA) where: Base-Base interactions energy: -432.679 where: short stacking energy: -182.728 Base-Backbone interact. energy: -0.295 local terms energy: -186.249333 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -613.557327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.557327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.937044 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -170.631 Base-Backbone interact. energy: -2.071 local terms energy: -175.916831 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -557.021868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.021868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.347062 (E_RNA) where: Base-Base interactions energy: -388.221 where: short stacking energy: -159.644 Base-Backbone interact. energy: 1.658 local terms energy: -170.784448 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -546.825008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.825008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.614120 (E_RNA) where: Base-Base interactions energy: -374.738 where: short stacking energy: -149.294 Base-Backbone interact. energy: -0.022 local terms energy: -172.854409 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -39.412 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: 310 Temperature: 1.100000 Total energy: -518.045143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.045143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.687252 (E_RNA) where: Base-Base interactions energy: -352.241 where: short stacking energy: -144.543 Base-Backbone interact. energy: 1.584 local terms energy: -168.030286 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -45.778 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -489.462752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.462752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.648375 (E_RNA) where: Base-Base interactions energy: -333.120 where: short stacking energy: -138.603 Base-Backbone interact. energy: 2.395 local terms energy: -158.923565 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -466.380273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.380273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.652217 (E_RNA) where: Base-Base interactions energy: -311.667 where: short stacking energy: -125.846 Base-Backbone interact. energy: -1.488 local terms energy: -153.498064 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -426.998040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.998040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.417474 (E_RNA) where: Base-Base interactions energy: -292.954 where: short stacking energy: -118.918 Base-Backbone interact. energy: 2.481 local terms energy: -136.944344 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -430.275111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.275111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.527596 (E_RNA) where: Base-Base interactions energy: -285.522 where: short stacking energy: -120.905 Base-Backbone interact. energy: -1.484 local terms energy: -143.522358 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -29.819 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: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -401.785187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.785187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.986933 (E_RNA) where: Base-Base interactions energy: -263.422 where: short stacking energy: -112.839 Base-Backbone interact. energy: 0.681 local terms energy: -139.246294 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -607.894539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.894539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.375407 (E_RNA) where: Base-Base interactions energy: -420.280 where: short stacking energy: -169.656 Base-Backbone interact. energy: 2.798 local terms energy: -190.893902 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -605.533527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.533527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.603086 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -178.323 Base-Backbone interact. energy: -1.354 local terms energy: -180.093974 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -555.763837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.763837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.910297 (E_RNA) where: Base-Base interactions energy: -390.892 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.672 local terms energy: -164.346056 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -38.646 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: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -551.235641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.235641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.376983 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -163.664 Base-Backbone interact. energy: -1.668 local terms energy: -157.731800 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -510.053311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.053311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.924111 (E_RNA) where: Base-Base interactions energy: -343.077 where: short stacking energy: -139.075 Base-Backbone interact. energy: -0.818 local terms energy: -167.029457 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -32.577 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: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -471.303024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.303024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.849099 (E_RNA) where: Base-Base interactions energy: -334.575 where: short stacking energy: -143.743 Base-Backbone interact. energy: 1.861 local terms energy: -139.135123 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -470.302864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.302864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.548984 (E_RNA) where: Base-Base interactions energy: -310.227 where: short stacking energy: -128.106 Base-Backbone interact. energy: -0.459 local terms energy: -159.862414 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -445.824861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.824861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.876800 (E_RNA) where: Base-Base interactions energy: -293.892 where: short stacking energy: -127.118 Base-Backbone interact. energy: -0.950 local terms energy: -154.034483 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 3.052 (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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -406.455879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.455879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.761255 (E_RNA) where: Base-Base interactions energy: -260.506 where: short stacking energy: -115.146 Base-Backbone interact. energy: -0.806 local terms energy: -145.449692 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -23.462 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: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -399.571144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.571144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.494769 (E_RNA) where: Base-Base interactions energy: -258.072 where: short stacking energy: -111.190 Base-Backbone interact. energy: -1.073 local terms energy: -141.349721 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -26.347 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -600.216651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.216651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328973 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -175.646 Base-Backbone interact. energy: -1.033 local terms energy: -183.123992 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -600.567663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.567663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.992157 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -161.475 Base-Backbone interact. energy: 0.096 local terms energy: -175.044753 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -41.963 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: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -574.230453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.230453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.396289 (E_RNA) where: Base-Base interactions energy: -406.403 where: short stacking energy: -170.789 Base-Backbone interact. energy: -2.990 local terms energy: -165.003283 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -44.357 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: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -549.856910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.856910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.927230 (E_RNA) where: Base-Base interactions energy: -382.564 where: short stacking energy: -147.570 Base-Backbone interact. energy: -1.030 local terms energy: -166.333126 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -38.465 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: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -517.896350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.896350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.953264 (E_RNA) where: Base-Base interactions energy: -360.447 where: short stacking energy: -140.450 Base-Backbone interact. energy: -0.356 local terms energy: -157.151196 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -32.668 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: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -465.533725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.533725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.008988 (E_RNA) where: Base-Base interactions energy: -313.128 where: short stacking energy: -147.895 Base-Backbone interact. energy: -1.504 local terms energy: -151.377081 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -472.169814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.169814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.321017 (E_RNA) where: Base-Base interactions energy: -320.465 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.428 local terms energy: -151.427372 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -448.752184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.752184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.128911 (E_RNA) where: Base-Base interactions energy: -308.978 where: short stacking energy: -116.107 Base-Backbone interact. energy: 3.487 local terms energy: -143.637803 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -420.102939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.102939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.432865 (E_RNA) where: Base-Base interactions energy: -285.892 where: short stacking energy: -116.902 Base-Backbone interact. energy: -1.738 local terms energy: -132.803272 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -17.199 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: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -389.542024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.542024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.713370 (E_RNA) where: Base-Base interactions energy: -262.985 where: short stacking energy: -114.693 Base-Backbone interact. energy: -0.873 local terms energy: -125.855261 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -21.837 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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -616.167837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.167837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.410907 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -188.533 Base-Backbone interact. energy: -0.412 local terms energy: -186.220139 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -52.236 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: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -588.793799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.793799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.213690 (E_RNA) where: Base-Base interactions energy: -412.695 where: short stacking energy: -165.942 Base-Backbone interact. energy: -3.952 local terms energy: -172.566522 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -42.125 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: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -555.377723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.377723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.576072 (E_RNA) where: Base-Base interactions energy: -385.350 where: short stacking energy: -153.374 Base-Backbone interact. energy: -1.830 local terms energy: -168.396395 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -537.082567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.082567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.209866 (E_RNA) where: Base-Base interactions energy: -371.459 where: short stacking energy: -155.503 Base-Backbone interact. energy: -0.622 local terms energy: -165.128644 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -521.888652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.888652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.347883 (E_RNA) where: Base-Base interactions energy: -361.793 where: short stacking energy: -142.819 Base-Backbone interact. energy: -1.990 local terms energy: -158.564159 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -514.358024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.358024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.784990 (E_RNA) where: Base-Base interactions energy: -365.220 where: short stacking energy: -139.460 Base-Backbone interact. energy: -0.301 local terms energy: -149.264859 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -36.185 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: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -477.279705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.279705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.620508 (E_RNA) where: Base-Base interactions energy: -317.089 where: short stacking energy: -123.039 Base-Backbone interact. energy: -0.390 local terms energy: -160.141785 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -480.294243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.294243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.745733 (E_RNA) where: Base-Base interactions energy: -347.404 where: short stacking energy: -118.445 Base-Backbone interact. energy: -0.768 local terms energy: -133.573616 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 1.451 (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: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -405.257213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.257213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.665938 (E_RNA) where: Base-Base interactions energy: -267.776 where: short stacking energy: -102.981 Base-Backbone interact. energy: -2.019 local terms energy: -135.870848 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -19.407 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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -385.994540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.994540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.383209 (E_RNA) where: Base-Base interactions energy: -259.982 where: short stacking energy: -113.476 Base-Backbone interact. energy: -0.730 local terms energy: -125.671157 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -594.046328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.046328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200999 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -175.187 Base-Backbone interact. energy: -0.869 local terms energy: -176.178286 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -42.871 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: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -585.461986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.461986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.832888 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -149.847 Base-Backbone interact. energy: 0.102 local terms energy: -184.061750 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -568.807356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.807356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.066501 (E_RNA) where: Base-Base interactions energy: -399.694 where: short stacking energy: -164.864 Base-Backbone interact. energy: 0.110 local terms energy: -169.482291 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -521.321556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.321556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.700343 (E_RNA) where: Base-Base interactions energy: -360.970 where: short stacking energy: -139.347 Base-Backbone interact. energy: -2.013 local terms energy: -158.718058 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -30.371 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: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -523.143596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.143596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.362266 (E_RNA) where: Base-Base interactions energy: -360.150 where: short stacking energy: -148.114 Base-Backbone interact. energy: 2.059 local terms energy: -165.270797 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -33.323 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: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -512.356155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.356155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.529240 (E_RNA) where: Base-Base interactions energy: -360.027 where: short stacking energy: -140.176 Base-Backbone interact. energy: -1.019 local terms energy: -151.483136 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -497.567231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.567231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.718483 (E_RNA) where: Base-Base interactions energy: -339.331 where: short stacking energy: -125.264 Base-Backbone interact. energy: -0.545 local terms energy: -157.842080 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -452.834502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.834502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.915260 (E_RNA) where: Base-Base interactions energy: -324.281 where: short stacking energy: -126.543 Base-Backbone interact. energy: 0.291 local terms energy: -128.925849 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -25.092 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: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -411.246973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.246973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.699781 (E_RNA) where: Base-Base interactions energy: -274.160 where: short stacking energy: -109.365 Base-Backbone interact. energy: -0.561 local terms energy: -136.977873 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -420.350842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.350842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.579539 (E_RNA) where: Base-Base interactions energy: -283.051 where: short stacking energy: -118.141 Base-Backbone interact. energy: 0.659 local terms energy: -138.187972 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -602.507080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.507080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.789818 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.084 local terms energy: -161.145146 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -37.458 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -572.705440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.705440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.847184 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -161.077 Base-Backbone interact. energy: -1.150 local terms energy: -163.663479 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -576.848913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.848913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.006205 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -153.764 Base-Backbone interact. energy: -3.034 local terms energy: -149.446723 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -533.132150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.132150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.602556 (E_RNA) where: Base-Base interactions energy: -357.926 where: short stacking energy: -149.302 Base-Backbone interact. energy: -1.770 local terms energy: -173.906045 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -500.080950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.080950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.193210 (E_RNA) where: Base-Base interactions energy: -337.320 where: short stacking energy: -135.834 Base-Backbone interact. energy: -0.252 local terms energy: -162.620756 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -516.444760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.444760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.600666 (E_RNA) where: Base-Base interactions energy: -359.595 where: short stacking energy: -139.961 Base-Backbone interact. energy: -2.215 local terms energy: -154.791370 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -27.290 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: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -476.059300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.059300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.745273 (E_RNA) where: Base-Base interactions energy: -314.171 where: short stacking energy: -131.083 Base-Backbone interact. energy: -0.638 local terms energy: -161.936356 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -31.998 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: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -416.473281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.473281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.770079 (E_RNA) where: Base-Base interactions energy: -268.655 where: short stacking energy: -123.532 Base-Backbone interact. energy: 2.144 local terms energy: -150.259612 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -28.619 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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -395.881418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.881418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.421142 (E_RNA) where: Base-Base interactions energy: -274.423 where: short stacking energy: -108.026 Base-Backbone interact. energy: 0.327 local terms energy: -122.325080 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -14.718 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: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -401.756833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.756833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.562191 (E_RNA) where: Base-Base interactions energy: -256.795 where: short stacking energy: -107.681 Base-Backbone interact. energy: -1.479 local terms energy: -144.288066 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -612.663640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.663640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.796454 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -176.505 Base-Backbone interact. energy: -1.010 local terms energy: -177.806172 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -599.059160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.059160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.095645 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -182.488 Base-Backbone interact. energy: -0.787 local terms energy: -169.806327 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -554.349803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.349803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.428428 (E_RNA) where: Base-Base interactions energy: -393.571 where: short stacking energy: -139.241 Base-Backbone interact. energy: -2.758 local terms energy: -158.099307 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -519.180166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.180166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.484744 (E_RNA) where: Base-Base interactions energy: -356.392 where: short stacking energy: -152.059 Base-Backbone interact. energy: 0.731 local terms energy: -163.823379 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -486.678544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.678544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.977576 (E_RNA) where: Base-Base interactions energy: -334.211 where: short stacking energy: -141.634 Base-Backbone interact. energy: 1.517 local terms energy: -154.283862 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -523.395989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.395989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.665609 (E_RNA) where: Base-Base interactions energy: -366.222 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.790 local terms energy: -156.653647 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -440.091988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.091988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.272970 (E_RNA) where: Base-Base interactions energy: -303.866 where: short stacking energy: -116.114 Base-Backbone interact. energy: -2.589 local terms energy: -133.817884 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -477.787091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.787091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.000071 (E_RNA) where: Base-Base interactions energy: -340.506 where: short stacking energy: -142.101 Base-Backbone interact. energy: -0.879 local terms energy: -136.614426 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -30.218 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: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -412.069740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.069740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.438394 (E_RNA) where: Base-Base interactions energy: -289.125 where: short stacking energy: -109.807 Base-Backbone interact. energy: 0.159 local terms energy: -123.472421 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -410.842846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.842846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.269810 (E_RNA) where: Base-Base interactions energy: -279.665 where: short stacking energy: -105.065 Base-Backbone interact. energy: -0.761 local terms energy: -130.843013 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -606.192441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.192441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.267282 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -169.510 Base-Backbone interact. energy: 0.393 local terms energy: -184.152342 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -595.668808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.668808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.784287 (E_RNA) where: Base-Base interactions energy: -412.885 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.428 local terms energy: -182.470914 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -564.176508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.176508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.603205 (E_RNA) where: Base-Base interactions energy: -391.399 where: short stacking energy: -155.433 Base-Backbone interact. energy: -2.609 local terms energy: -170.595002 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -523.720341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.720341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.837207 (E_RNA) where: Base-Base interactions energy: -357.591 where: short stacking energy: -151.841 Base-Backbone interact. energy: -1.303 local terms energy: -164.943386 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -504.939880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.939880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.233335 (E_RNA) where: Base-Base interactions energy: -344.930 where: short stacking energy: -139.258 Base-Backbone interact. energy: -0.852 local terms energy: -159.451196 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -27.517 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: 317 Temperature: 1.150000 Total energy: -517.033975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.033975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.305248 (E_RNA) where: Base-Base interactions energy: -355.291 where: short stacking energy: -138.595 Base-Backbone interact. energy: -1.327 local terms energy: -160.687061 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -39.177 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: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -441.288515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.288515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.291239 (E_RNA) where: Base-Base interactions energy: -302.672 where: short stacking energy: -118.875 Base-Backbone interact. energy: -0.804 local terms energy: -138.815739 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 1.003 (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: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -424.202630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.202630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.334558 (E_RNA) where: Base-Base interactions energy: -280.914 where: short stacking energy: -116.059 Base-Backbone interact. energy: -2.216 local terms energy: -141.203794 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -22.600 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: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -453.519208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.519208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.838795 (E_RNA) where: Base-Base interactions energy: -325.989 where: short stacking energy: -122.869 Base-Backbone interact. energy: -0.222 local terms energy: -127.627957 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -31.159 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: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -403.205006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.205006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.714850 (E_RNA) where: Base-Base interactions energy: -284.595 where: short stacking energy: -104.446 Base-Backbone interact. energy: 0.108 local terms energy: -119.228369 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -617.612537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.612537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.961788 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -176.417 Base-Backbone interact. energy: -1.262 local terms energy: -184.738702 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -589.627849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.792165 (E_RNA) where: Base-Base interactions energy: -415.127 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.225 local terms energy: -174.440307 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -553.239798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.239798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.327198 (E_RNA) where: Base-Base interactions energy: -382.122 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.318 local terms energy: -170.886333 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -42.008 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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -550.598197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.598197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.057084 (E_RNA) where: Base-Base interactions energy: -391.897 where: short stacking energy: -148.873 Base-Backbone interact. energy: -2.771 local terms energy: -156.388643 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -534.302235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.302235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.675395 (E_RNA) where: Base-Base interactions energy: -368.014 where: short stacking energy: -147.352 Base-Backbone interact. energy: 0.186 local terms energy: -166.846510 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -481.441065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.441065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.629499 (E_RNA) where: Base-Base interactions energy: -334.987 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.880 local terms energy: -145.762382 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -24.440 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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -439.479002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.479002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.231093 (E_RNA) where: Base-Base interactions energy: -310.207 where: short stacking energy: -114.571 Base-Backbone interact. energy: -0.514 local terms energy: -129.510850 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -424.410616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.410616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.627663 (E_RNA) where: Base-Base interactions energy: -289.350 where: short stacking energy: -118.491 Base-Backbone interact. energy: -1.162 local terms energy: -134.115974 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -460.177653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.177653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.581972 (E_RNA) where: Base-Base interactions energy: -341.453 where: short stacking energy: -119.884 Base-Backbone interact. energy: -1.412 local terms energy: -117.717334 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -27.749 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: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -408.302215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.302215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.474662 (E_RNA) where: Base-Base interactions energy: -285.933 where: short stacking energy: -101.947 Base-Backbone interact. energy: -1.697 local terms energy: -120.844607 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -17.989 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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -608.956629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.956629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.071974 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -186.055 Base-Backbone interact. energy: -1.023 local terms energy: -172.684927 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -615.982970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.982970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.360349 (E_RNA) where: Base-Base interactions energy: -429.746 where: short stacking energy: -180.604 Base-Backbone interact. energy: -1.297 local terms energy: -185.316682 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -538.530269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.530269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.862375 (E_RNA) where: Base-Base interactions energy: -385.960 where: short stacking energy: -169.962 Base-Backbone interact. energy: -1.110 local terms energy: -151.791587 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -40.284 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: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -549.469511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.469511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.876192 (E_RNA) where: Base-Base interactions energy: -376.462 where: short stacking energy: -158.426 Base-Backbone interact. energy: 0.739 local terms energy: -174.152588 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -551.855403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.855403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.003884 (E_RNA) where: Base-Base interactions energy: -384.930 where: short stacking energy: -141.492 Base-Backbone interact. energy: 0.355 local terms energy: -167.428547 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -36.753 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: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -489.064370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.064370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.309888 (E_RNA) where: Base-Base interactions energy: -343.334 where: short stacking energy: -139.195 Base-Backbone interact. energy: 2.076 local terms energy: -148.052174 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -451.032521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.032521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.288379 (E_RNA) where: Base-Base interactions energy: -297.659 where: short stacking energy: -118.703 Base-Backbone interact. energy: 1.634 local terms energy: -155.262881 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -462.164456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.164456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.384102 (E_RNA) where: Base-Base interactions energy: -312.887 where: short stacking energy: -131.300 Base-Backbone interact. energy: -1.613 local terms energy: -147.884123 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -31.843 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: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -433.408010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.408010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.657043 (E_RNA) where: Base-Base interactions energy: -293.127 where: short stacking energy: -119.816 Base-Backbone interact. energy: -1.301 local terms energy: -139.229037 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -27.907 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: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -391.219268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.219268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.674763 (E_RNA) where: Base-Base interactions energy: -277.877 where: short stacking energy: -112.244 Base-Backbone interact. energy: 2.145 local terms energy: -115.942318 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -24.568 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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -617.763052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.763052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.016634 (E_RNA) where: Base-Base interactions energy: -443.392 where: short stacking energy: -176.972 Base-Backbone interact. energy: 2.147 local terms energy: -176.770944 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -605.970543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.970543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.332300 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -184.961 Base-Backbone interact. energy: -1.243 local terms energy: -179.326969 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -46.418 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: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -566.864435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.864435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.906787 (E_RNA) where: Base-Base interactions energy: -382.396 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.752 local terms energy: -183.758982 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -530.288689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.288689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.005968 (E_RNA) where: Base-Base interactions energy: -363.190 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.408 local terms energy: -167.408239 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -545.749464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.749464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.889571 (E_RNA) where: Base-Base interactions energy: -384.591 where: short stacking energy: -153.034 Base-Backbone interact. energy: -2.608 local terms energy: -158.690945 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -497.233722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.233722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.460288 (E_RNA) where: Base-Base interactions energy: -351.188 where: short stacking energy: -142.918 Base-Backbone interact. energy: -1.472 local terms energy: -144.799662 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -432.368941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.368941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.430078 (E_RNA) where: Base-Base interactions energy: -292.501 where: short stacking energy: -126.999 Base-Backbone interact. energy: -0.980 local terms energy: -138.949041 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -419.740121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.740121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.123280 (E_RNA) where: Base-Base interactions energy: -285.692 where: short stacking energy: -113.473 Base-Backbone interact. energy: -0.567 local terms energy: -133.864281 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -26.322 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: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -436.474564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.474564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.121948 (E_RNA) where: Base-Base interactions energy: -320.998 where: short stacking energy: -117.021 Base-Backbone interact. energy: -0.672 local terms energy: -115.451914 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -386.275079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.275079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.529061 (E_RNA) where: Base-Base interactions energy: -269.665 where: short stacking energy: -103.622 Base-Backbone interact. energy: -0.564 local terms energy: -116.300562 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -605.585985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.585985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.896759 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -175.087 Base-Backbone interact. energy: 3.221 local terms energy: -180.463842 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -568.353869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.353869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.398404 (E_RNA) where: Base-Base interactions energy: -392.652 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.567 local terms energy: -175.179479 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -578.988981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.988981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115333 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -174.934 Base-Backbone interact. energy: -0.753 local terms energy: -168.497956 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -542.845056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.845056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.923159 (E_RNA) where: Base-Base interactions energy: -392.565 where: short stacking energy: -144.039 Base-Backbone interact. energy: -3.039 local terms energy: -147.319958 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -543.049774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.049774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.561099 (E_RNA) where: Base-Base interactions energy: -382.281 where: short stacking energy: -141.503 Base-Backbone interact. energy: -1.011 local terms energy: -160.268469 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -44.983 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: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -475.535465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.535465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.138724 (E_RNA) where: Base-Base interactions energy: -315.467 where: short stacking energy: -140.352 Base-Backbone interact. energy: -0.713 local terms energy: -159.959491 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -34.466 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: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -474.353305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.353305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.569318 (E_RNA) where: Base-Base interactions energy: -315.439 where: short stacking energy: -134.413 Base-Backbone interact. energy: -1.320 local terms energy: -157.810393 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -462.030076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.030076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.474807 (E_RNA) where: Base-Base interactions energy: -319.538 where: short stacking energy: -124.292 Base-Backbone interact. energy: 0.292 local terms energy: -143.227872 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -31.767 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: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -408.416427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.416427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.800165 (E_RNA) where: Base-Base interactions energy: -280.844 where: short stacking energy: -105.859 Base-Backbone interact. energy: 0.246 local terms energy: -128.202321 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -389.399513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.399513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.468240 (E_RNA) where: Base-Base interactions energy: -257.735 where: short stacking energy: -99.856 Base-Backbone interact. energy: -1.479 local terms energy: -130.254983 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -14.655 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -573.177906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.177906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363139 (E_RNA) where: Base-Base interactions energy: -388.688 where: short stacking energy: -170.388 Base-Backbone interact. energy: 0.108 local terms energy: -184.783184 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -595.766862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.766862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.861415 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -168.615 Base-Backbone interact. energy: -1.438 local terms energy: -176.274059 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -570.159352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518610 (E_RNA) where: Base-Base interactions energy: -417.370 where: short stacking energy: -158.190 Base-Backbone interact. energy: -1.205 local terms energy: -151.944094 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -568.514446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.514446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.815374 (E_RNA) where: Base-Base interactions energy: -395.140 where: short stacking energy: -160.375 Base-Backbone interact. energy: 1.760 local terms energy: -175.435660 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -535.674436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.674436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.841543 (E_RNA) where: Base-Base interactions energy: -361.898 where: short stacking energy: -141.827 Base-Backbone interact. energy: -1.578 local terms energy: -172.365854 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -44.691 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: 322 Temperature: 1.150000 Total energy: -479.284357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.284357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.423188 (E_RNA) where: Base-Base interactions energy: -317.733 where: short stacking energy: -146.028 Base-Backbone interact. energy: -1.527 local terms energy: -160.162708 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -28.590 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: 322 Temperature: 1.200000 Total energy: -462.032082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.032082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.237832 (E_RNA) where: Base-Base interactions energy: -315.057 where: short stacking energy: -128.498 Base-Backbone interact. energy: 1.344 local terms energy: -148.524669 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -485.679817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.679817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.809095 (E_RNA) where: Base-Base interactions energy: -341.310 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.032 local terms energy: -144.466885 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -452.456827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.456827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.659479 (E_RNA) where: Base-Base interactions energy: -325.437 where: short stacking energy: -121.375 Base-Backbone interact. energy: -0.828 local terms energy: -126.393904 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -390.667765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.667765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.102141 (E_RNA) where: Base-Base interactions energy: -269.019 where: short stacking energy: -101.336 Base-Backbone interact. energy: -1.918 local terms energy: -120.164755 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -24.780 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: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -588.324541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.324541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439241 (E_RNA) where: Base-Base interactions energy: -398.923 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.812 local terms energy: -188.704768 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -617.982184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.982184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.290024 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -179.257 Base-Backbone interact. energy: -1.274 local terms energy: -183.206444 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -583.916563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.916563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.966094 (E_RNA) where: Base-Base interactions energy: -405.332 where: short stacking energy: -163.863 Base-Backbone interact. energy: -1.426 local terms energy: -177.207837 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -42.583 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: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -574.188844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.188844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.420037 (E_RNA) where: Base-Base interactions energy: -403.518 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.396 local terms energy: -170.506467 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -544.268793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.268793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.425853 (E_RNA) where: Base-Base interactions energy: -397.738 where: short stacking energy: -164.250 Base-Backbone interact. energy: -1.731 local terms energy: -144.956876 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -507.803259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.803259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.025716 (E_RNA) where: Base-Base interactions energy: -342.351 where: short stacking energy: -146.269 Base-Backbone interact. energy: -1.739 local terms energy: -163.936075 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -459.488308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.488308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.778982 (E_RNA) where: Base-Base interactions energy: -317.869 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.818 local terms energy: -141.092001 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -472.653005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.653005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.560837 (E_RNA) where: Base-Base interactions energy: -323.467 where: short stacking energy: -136.021 Base-Backbone interact. energy: 0.435 local terms energy: -150.528232 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -434.188676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.188676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.223271 (E_RNA) where: Base-Base interactions energy: -311.693 where: short stacking energy: -115.382 Base-Backbone interact. energy: -0.804 local terms energy: -121.726932 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -395.094040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.094040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.411913 (E_RNA) where: Base-Base interactions energy: -286.291 where: short stacking energy: -105.228 Base-Backbone interact. energy: -1.455 local terms energy: -107.666197 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -17.613 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: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -595.411321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.411321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.850242 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -183.012 Base-Backbone interact. energy: -0.203 local terms energy: -174.541159 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -42.603 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: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -585.456510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.456510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.600306 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -154.805 Base-Backbone interact. energy: -1.082 local terms energy: -179.029842 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -566.954793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.954793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.125818 (E_RNA) where: Base-Base interactions energy: -397.193 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.544 local terms energy: -169.388690 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -548.877633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.877633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.000460 (E_RNA) where: Base-Base interactions energy: -374.677 where: short stacking energy: -146.994 Base-Backbone interact. energy: -1.147 local terms energy: -173.176867 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -40.640 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -497.446538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.446538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.601290 (E_RNA) where: Base-Base interactions energy: -346.423 where: short stacking energy: -134.823 Base-Backbone interact. energy: -1.085 local terms energy: -150.093594 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -523.784775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.784775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.588408 (E_RNA) where: Base-Base interactions energy: -356.599 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.485 local terms energy: -167.504818 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -474.736922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.736922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.102051 (E_RNA) where: Base-Base interactions energy: -318.924 where: short stacking energy: -122.157 Base-Backbone interact. energy: -0.578 local terms energy: -155.599911 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -28.846 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: 324 Temperature: 1.250000 Total energy: -456.979181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.979181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.104137 (E_RNA) where: Base-Base interactions energy: -322.541 where: short stacking energy: -125.969 Base-Backbone interact. energy: 0.928 local terms energy: -135.491195 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -26.084 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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -410.371671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.371671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.131721 (E_RNA) where: Base-Base interactions energy: -274.577 where: short stacking energy: -112.086 Base-Backbone interact. energy: -0.987 local terms energy: -135.567303 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -28.321 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: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -405.644927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.644927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.984102 (E_RNA) where: Base-Base interactions energy: -257.397 where: short stacking energy: -103.932 Base-Backbone interact. energy: 1.234 local terms energy: -149.821040 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -590.346604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367967 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -170.324 Base-Backbone interact. energy: -1.607 local terms energy: -163.743436 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -601.020583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.020583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.403916 (E_RNA) where: Base-Base interactions energy: -418.034 where: short stacking energy: -180.696 Base-Backbone interact. energy: 2.206 local terms energy: -185.576122 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -567.039329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.039329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.125576 (E_RNA) where: Base-Base interactions energy: -401.419 where: short stacking energy: -163.507 Base-Backbone interact. energy: -1.837 local terms energy: -163.869605 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -545.722198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.722198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.991076 (E_RNA) where: Base-Base interactions energy: -382.608 where: short stacking energy: -154.492 Base-Backbone interact. energy: -1.451 local terms energy: -161.931217 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -495.416213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.416213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.487193 (E_RNA) where: Base-Base interactions energy: -341.396 where: short stacking energy: -138.519 Base-Backbone interact. energy: -0.063 local terms energy: -154.028815 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -34.959 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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -524.153847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.153847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.505348 (E_RNA) where: Base-Base interactions energy: -367.975 where: short stacking energy: -140.702 Base-Backbone interact. energy: -1.357 local terms energy: -155.173606 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -35.544 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: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -497.320933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.320933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.817442 (E_RNA) where: Base-Base interactions energy: -338.277 where: short stacking energy: -124.744 Base-Backbone interact. energy: 0.476 local terms energy: -160.015777 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -38.303 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: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -419.420128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.420128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.628448 (E_RNA) where: Base-Base interactions energy: -288.682 where: short stacking energy: -128.834 Base-Backbone interact. energy: 0.180 local terms energy: -131.125829 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -29.132 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: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -446.404760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.404760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.953962 (E_RNA) where: Base-Base interactions energy: -296.398 where: short stacking energy: -124.705 Base-Backbone interact. energy: -1.127 local terms energy: -149.429398 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -404.347421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.347421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.087298 (E_RNA) where: Base-Base interactions energy: -273.293 where: short stacking energy: -116.095 Base-Backbone interact. energy: 2.409 local terms energy: -134.203608 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -599.027560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.027560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286017 (E_RNA) where: Base-Base interactions energy: -413.355 where: short stacking energy: -163.896 Base-Backbone interact. energy: -2.862 local terms energy: -183.068311 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -576.295053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.295053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.357143 (E_RNA) where: Base-Base interactions energy: -396.401 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.375 local terms energy: -179.581748 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -590.205042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.205042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214331 (E_RNA) where: Base-Base interactions energy: -419.125 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.488 local terms energy: -170.602115 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -44.934 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: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -538.898570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.898570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.266007 (E_RNA) where: Base-Base interactions energy: -378.362 where: short stacking energy: -155.636 Base-Backbone interact. energy: -1.819 local terms energy: -159.085011 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -35.945 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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -542.768025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.768025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.867166 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.463 local terms energy: -159.132448 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -506.102705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.102705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.441012 (E_RNA) where: Base-Base interactions energy: -350.281 where: short stacking energy: -132.497 Base-Backbone interact. energy: -0.399 local terms energy: -155.760923 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -515.349011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.349011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.041772 (E_RNA) where: Base-Base interactions energy: -368.244 where: short stacking energy: -153.876 Base-Backbone interact. energy: -1.870 local terms energy: -145.928080 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -44.011 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: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -432.420380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.420380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.490425 (E_RNA) where: Base-Base interactions energy: -299.303 where: short stacking energy: -115.764 Base-Backbone interact. energy: 3.231 local terms energy: -136.418426 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -430.531875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.531875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.299254 (E_RNA) where: Base-Base interactions energy: -294.974 where: short stacking energy: -112.383 Base-Backbone interact. energy: -0.900 local terms energy: -135.425776 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -412.512869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.512869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.724893 (E_RNA) where: Base-Base interactions energy: -288.755 where: short stacking energy: -123.841 Base-Backbone interact. energy: 0.076 local terms energy: -124.046696 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -603.014853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.014853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.112337 (E_RNA) where: Base-Base interactions energy: -422.977 where: short stacking energy: -170.808 Base-Backbone interact. energy: 0.237 local terms energy: -180.371873 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -599.421912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.421912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.645513 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -178.595 Base-Backbone interact. energy: -1.496 local terms energy: -180.401807 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -45.454 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: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -556.006476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.006476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.420010 (E_RNA) where: Base-Base interactions energy: -383.992 where: short stacking energy: -165.603 Base-Backbone interact. energy: 0.141 local terms energy: -172.569350 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -42.894 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: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -561.419156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.419156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.027669 (E_RNA) where: Base-Base interactions energy: -393.956 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.514 local terms energy: -167.557831 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -36.182 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: 327 Temperature: 1.100000 Total energy: -521.361745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.361745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.467855 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -140.191 Base-Backbone interact. energy: -1.289 local terms energy: -146.621058 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -29.689 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: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -529.750392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.750392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.912532 (E_RNA) where: Base-Base interactions energy: -383.836 where: short stacking energy: -159.740 Base-Backbone interact. energy: -2.280 local terms energy: -143.797010 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -36.143 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: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -433.233067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.233067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.507133 (E_RNA) where: Base-Base interactions energy: -297.832 where: short stacking energy: -119.195 Base-Backbone interact. energy: -0.530 local terms energy: -135.145424 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -457.967223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.967223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.505145 (E_RNA) where: Base-Base interactions energy: -309.628 where: short stacking energy: -126.212 Base-Backbone interact. energy: -1.539 local terms energy: -147.338675 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -430.892791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.892791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.742769 (E_RNA) where: Base-Base interactions energy: -275.771 where: short stacking energy: -112.264 Base-Backbone interact. energy: 1.831 local terms energy: -157.802719 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -425.661767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.661767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.454070 (E_RNA) where: Base-Base interactions energy: -271.109 where: short stacking energy: -129.258 Base-Backbone interact. energy: -2.062 local terms energy: -153.283348 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -620.202010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.202010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.310119 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -182.085 Base-Backbone interact. energy: 0.844 local terms energy: -193.062077 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -579.447623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.447623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.758654 (E_RNA) where: Base-Base interactions energy: -394.713 where: short stacking energy: -171.401 Base-Backbone interact. energy: -1.728 local terms energy: -183.317716 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -549.199605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.199605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.523921 (E_RNA) where: Base-Base interactions energy: -370.764 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.178 local terms energy: -178.582213 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -39.075 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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -537.815436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.815436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.946092 (E_RNA) where: Base-Base interactions energy: -366.420 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.786 local terms energy: -170.739668 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -544.239554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.239554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.548460 (E_RNA) where: Base-Base interactions energy: -372.222 where: short stacking energy: -152.787 Base-Backbone interact. energy: -2.250 local terms energy: -170.077053 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -484.949564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.949564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.129355 (E_RNA) where: Base-Base interactions energy: -322.242 where: short stacking energy: -133.432 Base-Backbone interact. energy: -1.295 local terms energy: -161.592138 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -31.465 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: 328 Temperature: 1.200000 Total energy: -484.628661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.628661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.095154 (E_RNA) where: Base-Base interactions energy: -333.116 where: short stacking energy: -128.389 Base-Backbone interact. energy: -1.919 local terms energy: -150.059995 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -30.455 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: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -437.888093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.888093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.581004 (E_RNA) where: Base-Base interactions energy: -302.565 where: short stacking energy: -127.645 Base-Backbone interact. energy: -0.467 local terms energy: -135.549842 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -424.657352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.657352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.283492 (E_RNA) where: Base-Base interactions energy: -292.507 where: short stacking energy: -116.983 Base-Backbone interact. energy: -0.481 local terms energy: -132.295317 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -23.078 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: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -409.968149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.968149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.683074 (E_RNA) where: Base-Base interactions energy: -285.414 where: short stacking energy: -116.940 Base-Backbone interact. energy: 0.406 local terms energy: -125.675068 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -27.693 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: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -614.669068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.669068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.702400 (E_RNA) where: Base-Base interactions energy: -425.066 where: short stacking energy: -178.435 Base-Backbone interact. energy: -1.158 local terms energy: -188.478667 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -43.300 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: 329 Temperature: 0.950000 Total energy: -595.177946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.177946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.010647 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -171.260 Base-Backbone interact. energy: -1.654 local terms energy: -170.807195 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -40.482 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: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -545.544669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.544669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.766276 (E_RNA) where: Base-Base interactions energy: -377.754 where: short stacking energy: -143.110 Base-Backbone interact. energy: -1.416 local terms energy: -166.596053 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -38.233 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: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -553.320511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.320511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.771615 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.340 local terms energy: -169.546172 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -531.553609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.553609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.841818 (E_RNA) where: Base-Base interactions energy: -364.621 where: short stacking energy: -151.102 Base-Backbone interact. energy: -1.256 local terms energy: -165.964885 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -504.248453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.248453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.526427 (E_RNA) where: Base-Base interactions energy: -347.643 where: short stacking energy: -146.958 Base-Backbone interact. energy: 3.521 local terms energy: -160.403768 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -491.768174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.768174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.209401 (E_RNA) where: Base-Base interactions energy: -335.320 where: short stacking energy: -143.791 Base-Backbone interact. energy: -0.486 local terms energy: -156.403212 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -433.684446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.684446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.791052 (E_RNA) where: Base-Base interactions energy: -299.147 where: short stacking energy: -112.151 Base-Backbone interact. energy: -1.835 local terms energy: -132.809388 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -19.454 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: 329 Temperature: 1.300000 Total energy: -423.426332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.426332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.789485 (E_RNA) where: Base-Base interactions energy: -277.427 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.068 local terms energy: -146.294725 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -395.619219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.619219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.010305 (E_RNA) where: Base-Base interactions energy: -266.862 where: short stacking energy: -116.975 Base-Backbone interact. energy: -0.038 local terms energy: -129.109954 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -616.055230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.055230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.289316 (E_RNA) where: Base-Base interactions energy: -427.491 where: short stacking energy: -181.691 Base-Backbone interact. energy: -2.285 local terms energy: -186.513362 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -584.576534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.576534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.738616 (E_RNA) where: Base-Base interactions energy: -400.768 where: short stacking energy: -170.647 Base-Backbone interact. energy: -2.213 local terms energy: -181.757722 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -579.716834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.716834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.284823 (E_RNA) where: Base-Base interactions energy: -405.722 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.849 local terms energy: -173.713448 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -37.303 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -546.609671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.609671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.910350 (E_RNA) where: Base-Base interactions energy: -367.133 where: short stacking energy: -153.489 Base-Backbone interact. energy: 0.252 local terms energy: -180.029643 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -533.845514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.845514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.198761 (E_RNA) where: Base-Base interactions energy: -374.061 where: short stacking energy: -149.825 Base-Backbone interact. energy: -0.200 local terms energy: -159.937760 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -35.568 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: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -504.203116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.203116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.799750 (E_RNA) where: Base-Base interactions energy: -341.208 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.680 local terms energy: -162.911060 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -496.612868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.612868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.839081 (E_RNA) where: Base-Base interactions energy: -341.742 where: short stacking energy: -140.159 Base-Backbone interact. energy: -1.607 local terms energy: -153.489707 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -463.009596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.009596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.216793 (E_RNA) where: Base-Base interactions energy: -309.310 where: short stacking energy: -127.878 Base-Backbone interact. energy: -1.533 local terms energy: -152.373832 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -34.438 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: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -449.125675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.125675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.614212 (E_RNA) where: Base-Base interactions energy: -313.862 where: short stacking energy: -116.351 Base-Backbone interact. energy: 0.994 local terms energy: -136.746156 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -400.223306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.223306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.514597 (E_RNA) where: Base-Base interactions energy: -287.421 where: short stacking energy: -115.870 Base-Backbone interact. energy: -1.131 local terms energy: -111.962213 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -619.546758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.546758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.794311 (E_RNA) where: Base-Base interactions energy: -442.331 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.237 local terms energy: -177.226172 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -597.245179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.245179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.475031 (E_RNA) where: Base-Base interactions energy: -417.032 where: short stacking energy: -174.020 Base-Backbone interact. energy: 0.595 local terms energy: -181.038592 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -572.973101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.973101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.119299 (E_RNA) where: Base-Base interactions energy: -393.561 where: short stacking energy: -153.741 Base-Backbone interact. energy: 0.198 local terms energy: -179.756552 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -47.035 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: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -546.459571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.459571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528197 (E_RNA) where: Base-Base interactions energy: -369.375 where: short stacking energy: -154.636 Base-Backbone interact. energy: -1.451 local terms energy: -175.701770 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -520.294015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.294015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.392010 (E_RNA) where: Base-Base interactions energy: -355.032 where: short stacking energy: -144.188 Base-Backbone interact. energy: -0.864 local terms energy: -164.495809 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -529.731218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.731218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.822813 (E_RNA) where: Base-Base interactions energy: -385.034 where: short stacking energy: -154.064 Base-Backbone interact. energy: 0.014 local terms energy: -144.802393 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -467.890887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.890887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.959867 (E_RNA) where: Base-Base interactions energy: -324.645 where: short stacking energy: -126.094 Base-Backbone interact. energy: -0.698 local terms energy: -142.617024 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -25.761 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -455.961731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.961731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.329823 (E_RNA) where: Base-Base interactions energy: -310.646 where: short stacking energy: -131.971 Base-Backbone interact. energy: -0.409 local terms energy: -145.275158 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -423.492329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.492329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.918347 (E_RNA) where: Base-Base interactions energy: -283.069 where: short stacking energy: -105.634 Base-Backbone interact. energy: -1.083 local terms energy: -139.765872 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -414.712345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.712345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.309871 (E_RNA) where: Base-Base interactions energy: -269.820 where: short stacking energy: -99.125 Base-Backbone interact. energy: -0.949 local terms energy: -144.540858 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -25.241 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: 332 Temperature: 0.900000 Total energy: -590.941957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.941957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.042242 (E_RNA) where: Base-Base interactions energy: -409.902 where: short stacking energy: -164.014 Base-Backbone interact. energy: -2.895 local terms energy: -178.245651 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -597.763403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.763403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.861454 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -166.528 Base-Backbone interact. energy: 2.208 local terms energy: -180.357467 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -44.428 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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -550.270917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.270917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527315 (E_RNA) where: Base-Base interactions energy: -373.825 where: short stacking energy: -160.323 Base-Backbone interact. energy: 0.992 local terms energy: -177.693561 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -46.295 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: 332 Temperature: 1.050000 Total energy: -566.596826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.596826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.851802 (E_RNA) where: Base-Base interactions energy: -397.957 where: short stacking energy: -162.617 Base-Backbone interact. energy: -1.560 local terms energy: -167.335254 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -511.361932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.361932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.513427 (E_RNA) where: Base-Base interactions energy: -337.942 where: short stacking energy: -143.255 Base-Backbone interact. energy: -0.650 local terms energy: -172.922030 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -522.449291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.449291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.705432 (E_RNA) where: Base-Base interactions energy: -355.952 where: short stacking energy: -146.367 Base-Backbone interact. energy: -1.687 local terms energy: -165.066753 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -491.283277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.283277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.606474 (E_RNA) where: Base-Base interactions energy: -341.249 where: short stacking energy: -133.676 Base-Backbone interact. energy: -0.901 local terms energy: -149.455900 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -28.332 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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -420.937550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.937550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.487506 (E_RNA) where: Base-Base interactions energy: -279.014 where: short stacking energy: -119.597 Base-Backbone interact. energy: 1.256 local terms energy: -143.729361 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -441.302034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.302034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.690445 (E_RNA) where: Base-Base interactions energy: -300.484 where: short stacking energy: -113.632 Base-Backbone interact. energy: -1.058 local terms energy: -140.149020 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -26.386 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: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -406.919904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.919904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.377711 (E_RNA) where: Base-Base interactions energy: -262.860 where: short stacking energy: -115.920 Base-Backbone interact. energy: -0.681 local terms energy: -143.835979 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -587.601523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.601523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.986300 (E_RNA) where: Base-Base interactions energy: -395.140 where: short stacking energy: -166.676 Base-Backbone interact. energy: -5.284 local terms energy: -187.562555 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -575.092200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.092200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.304999 (E_RNA) where: Base-Base interactions energy: -395.244 where: short stacking energy: -178.079 Base-Backbone interact. energy: 1.404 local terms energy: -181.465476 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -41.419 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: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -567.169142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.169142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.264805 (E_RNA) where: Base-Base interactions energy: -396.320 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.158 local terms energy: -170.786986 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -545.833445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.833445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.148218 (E_RNA) where: Base-Base interactions energy: -374.260 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.634 local terms energy: -171.254056 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -515.158531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.158531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.345333 (E_RNA) where: Base-Base interactions energy: -342.984 where: short stacking energy: -140.051 Base-Backbone interact. energy: 1.121 local terms energy: -173.481869 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -36.413 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: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -524.784520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.784520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.857468 (E_RNA) where: Base-Base interactions energy: -362.002 where: short stacking energy: -145.783 Base-Backbone interact. energy: -1.638 local terms energy: -161.217121 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -37.940 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: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -511.044247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.044247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.199412 (E_RNA) where: Base-Base interactions energy: -351.702 where: short stacking energy: -144.531 Base-Backbone interact. energy: -0.104 local terms energy: -159.393355 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -33.558 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: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -461.439636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.439636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.623176 (E_RNA) where: Base-Base interactions energy: -318.955 where: short stacking energy: -120.762 Base-Backbone interact. energy: -0.334 local terms energy: -142.334110 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -436.447555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.447555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.519622 (E_RNA) where: Base-Base interactions energy: -308.604 where: short stacking energy: -138.657 Base-Backbone interact. energy: 2.588 local terms energy: -130.503841 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -391.826958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.826958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.970492 (E_RNA) where: Base-Base interactions energy: -257.224 where: short stacking energy: -105.340 Base-Backbone interact. energy: -0.881 local terms energy: -133.864912 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -591.024226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.024226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.487652 (E_RNA) where: Base-Base interactions energy: -422.254 where: short stacking energy: -162.812 Base-Backbone interact. energy: -2.214 local terms energy: -167.020049 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -558.394780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.394780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.426809 (E_RNA) where: Base-Base interactions energy: -380.366 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.899 local terms energy: -177.161881 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -568.553171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.553171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.046916 (E_RNA) where: Base-Base interactions energy: -387.432 where: short stacking energy: -149.884 Base-Backbone interact. energy: -1.702 local terms energy: -179.912686 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -550.708705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.708705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817889 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.698 local terms energy: -164.376178 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -514.454132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.454132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.870549 (E_RNA) where: Base-Base interactions energy: -348.316 where: short stacking energy: -141.663 Base-Backbone interact. energy: 0.365 local terms energy: -166.918756 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -514.585164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.585164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.145766 (E_RNA) where: Base-Base interactions energy: -338.297 where: short stacking energy: -136.860 Base-Backbone interact. energy: -3.000 local terms energy: -173.848550 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -38.045 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: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -496.376243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.376243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.884307 (E_RNA) where: Base-Base interactions energy: -337.378 where: short stacking energy: -143.708 Base-Backbone interact. energy: -1.587 local terms energy: -157.919321 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -36.521 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: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -412.393243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.393243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.687438 (E_RNA) where: Base-Base interactions energy: -264.950 where: short stacking energy: -106.096 Base-Backbone interact. energy: -0.420 local terms energy: -147.317888 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -27.346 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: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -457.876280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.876280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.067636 (E_RNA) where: Base-Base interactions energy: -315.247 where: short stacking energy: -121.859 Base-Backbone interact. energy: -1.078 local terms energy: -141.742674 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -24.880 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: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -407.321402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.321402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.540825 (E_RNA) where: Base-Base interactions energy: -278.886 where: short stacking energy: -113.190 Base-Backbone interact. energy: -0.186 local terms energy: -128.469082 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -587.643994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.643994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.888216 (E_RNA) where: Base-Base interactions energy: -410.814 where: short stacking energy: -157.109 Base-Backbone interact. energy: -4.476 local terms energy: -172.597891 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -39.062 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: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -573.934687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.934687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.489914 (E_RNA) where: Base-Base interactions energy: -398.962 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.778 local terms energy: -174.749619 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -40.999 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: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -568.535329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.535329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.850870 (E_RNA) where: Base-Base interactions energy: -396.692 where: short stacking energy: -167.744 Base-Backbone interact. energy: 0.360 local terms energy: -172.519121 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -563.630313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.630313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816059 (E_RNA) where: Base-Base interactions energy: -396.522 where: short stacking energy: -158.981 Base-Backbone interact. energy: 2.188 local terms energy: -169.482272 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -522.025872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.025872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.218643 (E_RNA) where: Base-Base interactions energy: -362.859 where: short stacking energy: -151.424 Base-Backbone interact. energy: -2.692 local terms energy: -156.667626 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -520.327717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.327717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.437176 (E_RNA) where: Base-Base interactions energy: -363.197 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.446 local terms energy: -156.794438 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -28.367 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: 335 Temperature: 1.200000 Total energy: -488.624497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.624497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.910499 (E_RNA) where: Base-Base interactions energy: -327.747 where: short stacking energy: -139.403 Base-Backbone interact. energy: -0.310 local terms energy: -160.852863 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -473.353506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.353506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.634952 (E_RNA) where: Base-Base interactions energy: -330.993 where: short stacking energy: -138.839 Base-Backbone interact. energy: -1.135 local terms energy: -141.507099 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -33.439 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: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -412.804010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.804010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.129251 (E_RNA) where: Base-Base interactions energy: -273.695 where: short stacking energy: -111.530 Base-Backbone interact. energy: 3.670 local terms energy: -143.103685 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -20.848 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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -410.910963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.910963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.769349 (E_RNA) where: Base-Base interactions energy: -282.688 where: short stacking energy: -125.620 Base-Backbone interact. energy: -0.856 local terms energy: -128.225387 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -27.694 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: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -576.457512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.457512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.686186 (E_RNA) where: Base-Base interactions energy: -398.685 where: short stacking energy: -161.683 Base-Backbone interact. energy: -1.643 local terms energy: -176.357613 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -582.890025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.890025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.207470 (E_RNA) where: Base-Base interactions energy: -406.718 where: short stacking energy: -163.811 Base-Backbone interact. energy: -1.899 local terms energy: -174.589523 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -580.713822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801603 (E_RNA) where: Base-Base interactions energy: -404.828 where: short stacking energy: -156.696 Base-Backbone interact. energy: 1.390 local terms energy: -177.363094 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -43.273 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: 336 Temperature: 1.050000 Total energy: -531.861764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.861764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.039996 (E_RNA) where: Base-Base interactions energy: -369.194 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.010 local terms energy: -162.836715 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -538.740810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.740810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.354005 (E_RNA) where: Base-Base interactions energy: -385.613 where: short stacking energy: -160.012 Base-Backbone interact. energy: 1.149 local terms energy: -154.890020 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -514.457488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.457488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.011774 (E_RNA) where: Base-Base interactions energy: -349.427 where: short stacking energy: -147.656 Base-Backbone interact. energy: -1.109 local terms energy: -164.475680 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -478.832268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.832268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.111573 (E_RNA) where: Base-Base interactions energy: -332.100 where: short stacking energy: -125.548 Base-Backbone interact. energy: 0.084 local terms energy: -147.095530 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -464.406702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.406702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.559652 (E_RNA) where: Base-Base interactions energy: -307.572 where: short stacking energy: -127.092 Base-Backbone interact. energy: -0.907 local terms energy: -156.081399 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -27.277 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: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -420.611987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.611987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.830128 (E_RNA) where: Base-Base interactions energy: -290.793 where: short stacking energy: -127.648 Base-Backbone interact. energy: -2.408 local terms energy: -127.629608 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -20.295 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: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -392.136487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.136487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.306257 (E_RNA) where: Base-Base interactions energy: -280.339 where: short stacking energy: -109.879 Base-Backbone interact. energy: 0.177 local terms energy: -112.144102 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -25.018 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: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -585.170503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.170503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.315198 (E_RNA) where: Base-Base interactions energy: -397.384 where: short stacking energy: -156.832 Base-Backbone interact. energy: 0.258 local terms energy: -188.189721 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -579.983209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.983209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.085881 (E_RNA) where: Base-Base interactions energy: -390.949 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.900 local terms energy: -188.236203 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -45.263 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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -593.412579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.681839 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -164.342 Base-Backbone interact. energy: -4.903 local terms energy: -170.600797 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -40.743 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -578.102298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.102298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.679890 (E_RNA) where: Base-Base interactions energy: -395.849 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.809 local terms energy: -182.021266 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -44.536 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: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -509.041463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.041463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.339977 (E_RNA) where: Base-Base interactions energy: -357.108 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.071 local terms energy: -152.160914 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -488.832654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.832654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.234202 (E_RNA) where: Base-Base interactions energy: -344.128 where: short stacking energy: -131.935 Base-Backbone interact. energy: 0.079 local terms energy: -145.185156 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -496.807300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.807300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.063145 (E_RNA) where: Base-Base interactions energy: -343.058 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.618 local terms energy: -153.387859 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -437.759547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.759547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.997196 (E_RNA) where: Base-Base interactions energy: -305.158 where: short stacking energy: -121.828 Base-Backbone interact. energy: 4.728 local terms energy: -137.567015 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -32.013 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: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -416.638006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.638006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.349965 (E_RNA) where: Base-Base interactions energy: -300.181 where: short stacking energy: -125.735 Base-Backbone interact. energy: 0.960 local terms energy: -121.128144 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -382.717417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.717417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.758333 (E_RNA) where: Base-Base interactions energy: -252.831 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.374 local terms energy: -129.552763 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -19.754 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -593.672700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.672700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.022721 (E_RNA) where: Base-Base interactions energy: -410.115 where: short stacking energy: -175.073 Base-Backbone interact. energy: -3.062 local terms energy: -180.845965 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -581.463103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.463103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.559937 (E_RNA) where: Base-Base interactions energy: -397.688 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.575 local terms energy: -183.296779 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -584.422886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.422886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.786803 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -165.461 Base-Backbone interact. energy: -4.140 local terms energy: -178.053678 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -43.963 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -555.114894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.114894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.591045 (E_RNA) where: Base-Base interactions energy: -395.713 where: short stacking energy: -165.646 Base-Backbone interact. energy: -1.309 local terms energy: -158.568900 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -39.676 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: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -511.177955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.177955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.261343 (E_RNA) where: Base-Base interactions energy: -354.607 where: short stacking energy: -153.403 Base-Backbone interact. energy: -1.010 local terms energy: -155.644516 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -515.626626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.626626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.856297 (E_RNA) where: Base-Base interactions energy: -349.879 where: short stacking energy: -139.269 Base-Backbone interact. energy: 0.152 local terms energy: -166.129530 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -467.660151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.660151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.588764 (E_RNA) where: Base-Base interactions energy: -316.181 where: short stacking energy: -128.632 Base-Backbone interact. energy: -0.591 local terms energy: -151.817063 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -26.467 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: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -437.208832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.208832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.407062 (E_RNA) where: Base-Base interactions energy: -296.062 where: short stacking energy: -126.076 Base-Backbone interact. energy: -0.331 local terms energy: -141.014133 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -404.980923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.980923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.046810 (E_RNA) where: Base-Base interactions energy: -271.437 where: short stacking energy: -109.354 Base-Backbone interact. energy: 0.086 local terms energy: -133.695448 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -422.233407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.233407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.401580 (E_RNA) where: Base-Base interactions energy: -299.873 where: short stacking energy: -121.856 Base-Backbone interact. energy: 0.519 local terms energy: -123.048162 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -16.436 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: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -623.378722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.378722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.806766 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -182.589 Base-Backbone interact. energy: -0.640 local terms energy: -192.813676 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -602.574300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.574300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.954235 (E_RNA) where: Base-Base interactions energy: -420.498 where: short stacking energy: -171.883 Base-Backbone interact. energy: -1.087 local terms energy: -181.369304 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -559.683763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.683763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731300 (E_RNA) where: Base-Base interactions energy: -392.970 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.141 local terms energy: -166.620331 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -34.850 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -549.287896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.287896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.814617 (E_RNA) where: Base-Base interactions energy: -384.142 where: short stacking energy: -168.572 Base-Backbone interact. energy: 2.247 local terms energy: -167.919530 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -40.693 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: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -526.073899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.073899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.792109 (E_RNA) where: Base-Base interactions energy: -373.576 where: short stacking energy: -145.505 Base-Backbone interact. energy: -0.021 local terms energy: -153.195296 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -30.883 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: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -535.261951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.261951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.604397 (E_RNA) where: Base-Base interactions energy: -363.004 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.423 local terms energy: -172.177009 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -34.546 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: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -483.204228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.204228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.611081 (E_RNA) where: Base-Base interactions energy: -337.363 where: short stacking energy: -127.698 Base-Backbone interact. energy: 1.064 local terms energy: -147.311264 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -32.550 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: 339 Temperature: 1.250000 Total energy: -446.421815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.421815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.688301 (E_RNA) where: Base-Base interactions energy: -307.090 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.304 local terms energy: -139.293822 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -25.862 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -415.519036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.519036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.221968 (E_RNA) where: Base-Base interactions energy: -264.568 where: short stacking energy: -103.855 Base-Backbone interact. energy: -0.782 local terms energy: -150.871943 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -25.750 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: 339 Temperature: 1.350000 Total energy: -393.578015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.578015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.862322 (E_RNA) where: Base-Base interactions energy: -250.549 where: short stacking energy: -105.811 Base-Backbone interact. energy: -0.508 local terms energy: -142.805427 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -16.853 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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -610.828522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.828522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.989983 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -175.480 Base-Backbone interact. energy: -0.901 local terms energy: -182.278432 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -45.057 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: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -601.899593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.899593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.272196 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -166.054 Base-Backbone interact. energy: -1.743 local terms energy: -161.809874 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -42.946 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: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -566.294083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.294083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.730549 (E_RNA) where: Base-Base interactions energy: -403.453 where: short stacking energy: -168.946 Base-Backbone interact. energy: -1.150 local terms energy: -162.127969 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -562.342260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.668934 (E_RNA) where: Base-Base interactions energy: -389.510 where: short stacking energy: -167.660 Base-Backbone interact. energy: -2.284 local terms energy: -170.875335 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -39.959 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -538.801094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.801094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.358611 (E_RNA) where: Base-Base interactions energy: -384.017 where: short stacking energy: -147.904 Base-Backbone interact. energy: 1.023 local terms energy: -156.364343 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -37.065 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: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -500.115693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.115693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.032455 (E_RNA) where: Base-Base interactions energy: -350.748 where: short stacking energy: -147.935 Base-Backbone interact. energy: -1.766 local terms energy: -148.518042 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -480.429883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.429883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.862374 (E_RNA) where: Base-Base interactions energy: -333.766 where: short stacking energy: -139.881 Base-Backbone interact. energy: 1.871 local terms energy: -148.967561 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -31.608 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -414.063464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.063464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.673734 (E_RNA) where: Base-Base interactions energy: -278.709 where: short stacking energy: -111.175 Base-Backbone interact. energy: 2.590 local terms energy: -138.555244 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -430.385237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.385237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.607700 (E_RNA) where: Base-Base interactions energy: -313.845 where: short stacking energy: -139.895 Base-Backbone interact. energy: 3.155 local terms energy: -119.917729 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -2.044 tors. eta vs tors. theta energy: -32.741 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: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -379.691521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.691521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.973245 (E_RNA) where: Base-Base interactions energy: -245.043 where: short stacking energy: -100.225 Base-Backbone interact. energy: -1.587 local terms energy: -133.342636 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -614.738171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.738171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.872081 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -177.382 Base-Backbone interact. energy: -0.146 local terms energy: -189.022434 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -587.637449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.637449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.736989 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -152.851 Base-Backbone interact. energy: -2.455 local terms energy: -176.690933 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -571.016161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.016161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.103315 (E_RNA) where: Base-Base interactions energy: -398.408 where: short stacking energy: -159.222 Base-Backbone interact. energy: -1.138 local terms energy: -171.557625 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -41.922 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: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -537.320586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.320586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.415354 (E_RNA) where: Base-Base interactions energy: -383.574 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.247 local terms energy: -153.594603 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -548.515820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.515820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.066407 (E_RNA) where: Base-Base interactions energy: -383.915 where: short stacking energy: -160.042 Base-Backbone interact. energy: 0.406 local terms energy: -165.557557 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -486.073544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.073544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.407672 (E_RNA) where: Base-Base interactions energy: -331.386 where: short stacking energy: -123.368 Base-Backbone interact. energy: -2.640 local terms energy: -152.381434 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -24.441 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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -474.428558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.428558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.687562 (E_RNA) where: Base-Base interactions energy: -335.749 where: short stacking energy: -135.037 Base-Backbone interact. energy: 0.044 local terms energy: -138.982155 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -449.091729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.091729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.408849 (E_RNA) where: Base-Base interactions energy: -311.496 where: short stacking energy: -126.426 Base-Backbone interact. energy: -2.784 local terms energy: -135.129000 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -23.860 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: 341 Temperature: 1.300000 Total energy: -378.080941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.080941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.989381 (E_RNA) where: Base-Base interactions energy: -249.901 where: short stacking energy: -95.977 Base-Backbone interact. energy: -0.586 local terms energy: -128.501768 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -377.052931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.052931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.915339 (E_RNA) where: Base-Base interactions energy: -244.219 where: short stacking energy: -94.533 Base-Backbone interact. energy: -0.495 local terms energy: -133.200394 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -23.156 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: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -606.295839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.295839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.390923 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -176.149 Base-Backbone interact. energy: -1.023 local terms energy: -188.366637 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -591.611108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.611108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.104542 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -169.477 Base-Backbone interact. energy: -3.135 local terms energy: -166.051891 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -43.026 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: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -568.844044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.844044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.512037 (E_RNA) where: Base-Base interactions energy: -388.279 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.958 local terms energy: -180.275742 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -40.050 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -562.675520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.675520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.060192 (E_RNA) where: Base-Base interactions energy: -393.709 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.788 local terms energy: -168.563813 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -532.031345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.031345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.416968 (E_RNA) where: Base-Base interactions energy: -368.093 where: short stacking energy: -146.016 Base-Backbone interact. energy: -1.349 local terms energy: -162.975359 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -30.855 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: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -496.331619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.331619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.367087 (E_RNA) where: Base-Base interactions energy: -347.436 where: short stacking energy: -139.266 Base-Backbone interact. energy: 0.054 local terms energy: -148.985127 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -34.855 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: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -475.253186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.253186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.683747 (E_RNA) where: Base-Base interactions energy: -325.790 where: short stacking energy: -130.536 Base-Backbone interact. energy: -2.167 local terms energy: -147.726675 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -28.727 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: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -449.377383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.377383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.490604 (E_RNA) where: Base-Base interactions energy: -319.300 where: short stacking energy: -120.522 Base-Backbone interact. energy: -2.323 local terms energy: -127.867378 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -417.942949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.942949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.156874 (E_RNA) where: Base-Base interactions energy: -287.542 where: short stacking energy: -109.844 Base-Backbone interact. energy: 1.404 local terms energy: -132.019350 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -335.360056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.360056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.863383 (E_RNA) where: Base-Base interactions energy: -217.389 where: short stacking energy: -78.343 Base-Backbone interact. energy: -1.200 local terms energy: -119.274815 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -10.120 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -600.582816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.582816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.892093 (E_RNA) where: Base-Base interactions energy: -414.239 where: short stacking energy: -178.607 Base-Backbone interact. energy: -0.614 local terms energy: -186.039071 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -591.937194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.421001 (E_RNA) where: Base-Base interactions energy: -407.305 where: short stacking energy: -159.102 Base-Backbone interact. energy: 0.070 local terms energy: -185.186022 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -39.492 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: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -562.923076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.923076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.964978 (E_RNA) where: Base-Base interactions energy: -381.063 where: short stacking energy: -160.164 Base-Backbone interact. energy: -2.947 local terms energy: -178.954827 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -560.238582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.238582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.300433 (E_RNA) where: Base-Base interactions energy: -395.191 where: short stacking energy: -161.010 Base-Backbone interact. energy: 0.181 local terms energy: -165.290525 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -36.932 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: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -513.252385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.252385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.651823 (E_RNA) where: Base-Base interactions energy: -352.476 where: short stacking energy: -141.452 Base-Backbone interact. energy: -1.454 local terms energy: -159.722027 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -26.529 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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -491.084775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.084775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.307246 (E_RNA) where: Base-Base interactions energy: -340.794 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.793 local terms energy: -149.720672 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -463.204739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.204739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.491153 (E_RNA) where: Base-Base interactions energy: -317.482 where: short stacking energy: -121.627 Base-Backbone interact. energy: -1.436 local terms energy: -144.572663 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -29.649 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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -461.971937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.971937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.376574 (E_RNA) where: Base-Base interactions energy: -318.491 where: short stacking energy: -111.940 Base-Backbone interact. energy: -2.755 local terms energy: -141.130098 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -395.103282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.103282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.966863 (E_RNA) where: Base-Base interactions energy: -271.542 where: short stacking energy: -115.563 Base-Backbone interact. energy: 0.066 local terms energy: -125.490924 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -345.247258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.247258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.339177 (E_RNA) where: Base-Base interactions energy: -219.223 where: short stacking energy: -86.374 Base-Backbone interact. energy: 0.395 local terms energy: -127.511162 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -13.079 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -617.043566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.043566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.482382 (E_RNA) where: Base-Base interactions energy: -434.299 where: short stacking energy: -166.943 Base-Backbone interact. energy: -3.351 local terms energy: -179.832055 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -39.977 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: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -591.342916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.342916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.451486 (E_RNA) where: Base-Base interactions energy: -407.766 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.645 local terms energy: -183.040099 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -44.149 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: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -583.882330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.882330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.181546 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.955 local terms energy: -169.019588 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -43.118 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: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -560.813746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.939701 (E_RNA) where: Base-Base interactions energy: -392.557 where: short stacking energy: -156.507 Base-Backbone interact. energy: -1.353 local terms energy: -167.030669 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -543.145117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.145117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.291276 (E_RNA) where: Base-Base interactions energy: -377.739 where: short stacking energy: -155.407 Base-Backbone interact. energy: 4.529 local terms energy: -170.081136 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -485.857941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.857941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.141482 (E_RNA) where: Base-Base interactions energy: -344.940 where: short stacking energy: -133.344 Base-Backbone interact. energy: -0.206 local terms energy: -140.995000 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -473.019906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.019906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.334619 (E_RNA) where: Base-Base interactions energy: -322.709 where: short stacking energy: -126.277 Base-Backbone interact. energy: -0.604 local terms energy: -150.022068 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -26.605 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: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -437.924592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.924592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.051368 (E_RNA) where: Base-Base interactions energy: -316.243 where: short stacking energy: -126.937 Base-Backbone interact. energy: -0.795 local terms energy: -121.013661 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -393.462358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.462358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.502346 (E_RNA) where: Base-Base interactions energy: -275.522 where: short stacking energy: -102.260 Base-Backbone interact. energy: -1.722 local terms energy: -118.258266 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 2.040 (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: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -402.499295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.499295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.484542 (E_RNA) where: Base-Base interactions energy: -274.364 where: short stacking energy: -110.996 Base-Backbone interact. energy: 3.354 local terms energy: -132.473781 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -620.337938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.337938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.596676 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -174.318 Base-Backbone interact. energy: -1.683 local terms energy: -183.665257 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -597.164727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.164727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.329225 (E_RNA) where: Base-Base interactions energy: -409.953 where: short stacking energy: -174.568 Base-Backbone interact. energy: -0.545 local terms energy: -186.831223 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -587.269543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.269543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.980883 (E_RNA) where: Base-Base interactions energy: -410.259 where: short stacking energy: -186.944 Base-Backbone interact. energy: -1.721 local terms energy: -176.000530 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -43.408 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: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -550.782056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.782056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052102 (E_RNA) where: Base-Base interactions energy: -380.684 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.393 local terms energy: -169.975157 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -538.551674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.551674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.724886 (E_RNA) where: Base-Base interactions energy: -368.690 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.114 local terms energy: -169.920463 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -489.422053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.422053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.568428 (E_RNA) where: Base-Base interactions energy: -342.032 where: short stacking energy: -137.330 Base-Backbone interact. energy: -0.725 local terms energy: -146.812250 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -499.684394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.684394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.906778 (E_RNA) where: Base-Base interactions energy: -348.980 where: short stacking energy: -128.637 Base-Backbone interact. energy: 2.606 local terms energy: -153.533231 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -29.881 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: 345 Temperature: 1.250000 Total energy: -459.678968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.678968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.940076 (E_RNA) where: Base-Base interactions energy: -325.905 where: short stacking energy: -123.679 Base-Backbone interact. energy: 1.836 local terms energy: -135.870606 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -388.150481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.150481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.986180 (E_RNA) where: Base-Base interactions energy: -263.205 where: short stacking energy: -104.607 Base-Backbone interact. energy: -3.960 local terms energy: -123.821962 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. 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: -417.473395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.473395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.363965 (E_RNA) where: Base-Base interactions energy: -286.563 where: short stacking energy: -106.849 Base-Backbone interact. energy: -0.313 local terms energy: -131.487317 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -636.693960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.693960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.953170 (E_RNA) where: Base-Base interactions energy: -452.616 where: short stacking energy: -174.636 Base-Backbone interact. energy: -3.200 local terms energy: -181.136305 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -587.834179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.834179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.032740 (E_RNA) where: Base-Base interactions energy: -421.038 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.671 local terms energy: -166.323172 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -550.418473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.418473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.418473 (E_RNA) where: Base-Base interactions energy: -379.168 where: short stacking energy: -163.453 Base-Backbone interact. energy: -1.271 local terms energy: -169.979451 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -564.104103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.104103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.238591 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -161.207 Base-Backbone interact. energy: -1.412 local terms energy: -160.335003 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -41.126 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -522.924334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.924334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.471236 (E_RNA) where: Base-Base interactions energy: -366.784 where: short stacking energy: -146.614 Base-Backbone interact. energy: 1.770 local terms energy: -158.457356 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -36.737 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: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -477.436319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.436319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.291965 (E_RNA) where: Base-Base interactions energy: -335.710 where: short stacking energy: -138.997 Base-Backbone interact. energy: -1.093 local terms energy: -141.488741 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -482.535903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.535903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.766043 (E_RNA) where: Base-Base interactions energy: -330.781 where: short stacking energy: -135.928 Base-Backbone interact. energy: 0.154 local terms energy: -152.139189 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -24.069 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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -469.220311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.220311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.613933 (E_RNA) where: Base-Base interactions energy: -315.480 where: short stacking energy: -120.451 Base-Backbone interact. energy: -0.707 local terms energy: -153.426920 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -412.082552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.082552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.739168 (E_RNA) where: Base-Base interactions energy: -281.061 where: short stacking energy: -120.037 Base-Backbone interact. energy: 0.035 local terms energy: -131.713259 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -23.414 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: 346 Temperature: 1.350000 Total energy: -359.844964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.844964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.164738 (E_RNA) where: Base-Base interactions energy: -230.857 where: short stacking energy: -105.939 Base-Backbone interact. energy: -0.959 local terms energy: -132.348700 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -619.144647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.144647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.439420 (E_RNA) where: Base-Base interactions energy: -431.716 where: short stacking energy: -161.550 Base-Backbone interact. energy: -2.510 local terms energy: -185.213543 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -569.509920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.509920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.519919 (E_RNA) where: Base-Base interactions energy: -382.538 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.389 local terms energy: -186.592968 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -563.837627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.949413 (E_RNA) where: Base-Base interactions energy: -387.852 where: short stacking energy: -157.485 Base-Backbone interact. energy: 0.469 local terms energy: -176.565807 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -573.305409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.305409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.708416 (E_RNA) where: Base-Base interactions energy: -394.030 where: short stacking energy: -161.803 Base-Backbone interact. energy: -1.829 local terms energy: -177.849153 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -531.639535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.639535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.661689 (E_RNA) where: Base-Base interactions energy: -361.185 where: short stacking energy: -144.599 Base-Backbone interact. energy: 1.038 local terms energy: -171.514627 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -40.206 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: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -511.258339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.258339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.412851 (E_RNA) where: Base-Base interactions energy: -351.117 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.095 local terms energy: -160.200447 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -471.095771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.095771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.270316 (E_RNA) where: Base-Base interactions energy: -324.796 where: short stacking energy: -124.508 Base-Backbone interact. energy: -0.545 local terms energy: -145.929558 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -29.136 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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -458.545037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.545037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.914219 (E_RNA) where: Base-Base interactions energy: -310.712 where: short stacking energy: -122.572 Base-Backbone interact. energy: -0.697 local terms energy: -147.505405 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -397.819716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.819716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.451803 (E_RNA) where: Base-Base interactions energy: -270.406 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.982 local terms energy: -127.063604 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -24.137 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -365.662805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.662805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.832013 (E_RNA) where: Base-Base interactions energy: -240.690 where: short stacking energy: -98.051 Base-Backbone interact. energy: -1.163 local terms energy: -124.978594 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -617.348866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.348866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.540562 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -172.281 Base-Backbone interact. energy: -1.595 local terms energy: -188.919805 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -580.748102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.748102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.830626 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -172.507 Base-Backbone interact. energy: 1.705 local terms energy: -175.467196 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -567.577875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.844582 (E_RNA) where: Base-Base interactions energy: -395.540 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.512 local terms energy: -171.792519 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -33.981 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: 348 Temperature: 1.050000 Total energy: -565.250643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.250643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.376664 (E_RNA) where: Base-Base interactions energy: -388.369 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.624 local terms energy: -176.383002 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -529.796891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.796891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.910570 (E_RNA) where: Base-Base interactions energy: -356.249 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.188 local terms energy: -173.473701 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -519.985962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.985962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.418377 (E_RNA) where: Base-Base interactions energy: -363.564 where: short stacking energy: -149.339 Base-Backbone interact. energy: 1.400 local terms energy: -158.255013 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -496.620557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.620557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.761496 (E_RNA) where: Base-Base interactions energy: -343.324 where: short stacking energy: -146.766 Base-Backbone interact. energy: -1.115 local terms energy: -152.322460 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -466.805978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.805978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.527730 (E_RNA) where: Base-Base interactions energy: -303.139 where: short stacking energy: -131.779 Base-Backbone interact. energy: -1.178 local terms energy: -163.211289 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -33.681 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -379.993298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.993298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.278995 (E_RNA) where: Base-Base interactions energy: -259.029 where: short stacking energy: -97.706 Base-Backbone interact. energy: 1.221 local terms energy: -122.471571 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -391.364743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.364743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.433174 (E_RNA) where: Base-Base interactions energy: -246.453 where: short stacking energy: -101.540 Base-Backbone interact. energy: 0.238 local terms energy: -145.217848 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -14.305 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: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -615.870750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.870750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.199764 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -168.438 Base-Backbone interact. energy: -3.279 local terms energy: -189.350589 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -594.784299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.065003 (E_RNA) where: Base-Base interactions energy: -422.254 where: short stacking energy: -168.643 Base-Backbone interact. energy: -1.019 local terms energy: -171.792541 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -544.691462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.691462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.859664 (E_RNA) where: Base-Base interactions energy: -382.164 where: short stacking energy: -159.198 Base-Backbone interact. energy: 1.232 local terms energy: -163.927577 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -561.117884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.117884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.299838 (E_RNA) where: Base-Base interactions energy: -406.883 where: short stacking energy: -153.569 Base-Backbone interact. energy: -1.822 local terms energy: -152.595621 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -541.328134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.328134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.453138 (E_RNA) where: Base-Base interactions energy: -365.202 where: short stacking energy: -143.126 Base-Backbone interact. energy: 0.692 local terms energy: -176.943254 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -513.699808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.699808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.134384 (E_RNA) where: Base-Base interactions energy: -355.895 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.410 local terms energy: -157.829512 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -501.668788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.668788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.025143 (E_RNA) where: Base-Base interactions energy: -354.927 where: short stacking energy: -135.766 Base-Backbone interact. energy: 1.161 local terms energy: -148.258459 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -449.164847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.164847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.318735 (E_RNA) where: Base-Base interactions energy: -303.627 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.485 local terms energy: -145.206640 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -25.989 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: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -377.459558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.459558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.033909 (E_RNA) where: Base-Base interactions energy: -262.870 where: short stacking energy: -104.337 Base-Backbone interact. energy: 2.477 local terms energy: -117.640966 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -422.272163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.272163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.337604 (E_RNA) where: Base-Base interactions energy: -283.445 where: short stacking energy: -122.605 Base-Backbone interact. energy: 3.119 local terms energy: -142.011641 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -25.136 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: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -607.183098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.183098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.352587 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -178.243 Base-Backbone interact. energy: -1.070 local terms energy: -189.626236 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -44.260 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: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -599.779960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.779960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.962599 (E_RNA) where: Base-Base interactions energy: -417.250 where: short stacking energy: -151.045 Base-Backbone interact. energy: -2.298 local terms energy: -180.414499 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -574.905292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.905292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.151498 (E_RNA) where: Base-Base interactions energy: -396.784 where: short stacking energy: -164.847 Base-Backbone interact. energy: -1.489 local terms energy: -176.877597 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -538.315483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.315483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.582758 (E_RNA) where: Base-Base interactions energy: -368.515 where: short stacking energy: -145.914 Base-Backbone interact. energy: 2.227 local terms energy: -172.294930 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -491.652070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.652070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.350493 (E_RNA) where: Base-Base interactions energy: -342.844 where: short stacking energy: -132.237 Base-Backbone interact. energy: -0.762 local terms energy: -148.744919 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -493.181606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.181606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.347876 (E_RNA) where: Base-Base interactions energy: -335.442 where: short stacking energy: -139.708 Base-Backbone interact. energy: 0.667 local terms energy: -158.572606 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -500.471952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.471952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.590318 (E_RNA) where: Base-Base interactions energy: -356.582 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.298 local terms energy: -143.710916 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -32.149 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: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -452.981817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.981817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.067163 (E_RNA) where: Base-Base interactions energy: -305.023 where: short stacking energy: -123.830 Base-Backbone interact. energy: -0.727 local terms energy: -147.317354 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -410.902586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.902586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.386678 (E_RNA) where: Base-Base interactions energy: -289.542 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.769 local terms energy: -121.075611 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -374.143075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.143075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.466204 (E_RNA) where: Base-Base interactions energy: -243.720 where: short stacking energy: -103.099 Base-Backbone interact. energy: -1.551 local terms energy: -129.195836 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -590.760240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.760240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.924377 (E_RNA) where: Base-Base interactions energy: -409.931 where: short stacking energy: -172.468 Base-Backbone interact. energy: -1.572 local terms energy: -179.421186 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -612.408379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.408379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.464640 (E_RNA) where: Base-Base interactions energy: -437.725 where: short stacking energy: -175.112 Base-Backbone interact. energy: -3.199 local terms energy: -171.541283 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -46.226 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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -554.877277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.877277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.496647 (E_RNA) where: Base-Base interactions energy: -390.977 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.610 local terms energy: -163.910413 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -550.780779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.780779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.943219 (E_RNA) where: Base-Base interactions energy: -396.414 where: short stacking energy: -154.900 Base-Backbone interact. energy: 2.354 local terms energy: -156.883614 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -536.314494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.314494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.832830 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -152.511 Base-Backbone interact. energy: -0.554 local terms energy: -150.807151 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -33.275 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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -522.139633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.139633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.523367 (E_RNA) where: Base-Base interactions energy: -351.908 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.237 local terms energy: -170.378683 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -43.582 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -474.979759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.979759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.170272 (E_RNA) where: Base-Base interactions energy: -326.644 where: short stacking energy: -127.208 Base-Backbone interact. energy: 2.107 local terms energy: -150.633812 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -434.989637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.989637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.559360 (E_RNA) where: Base-Base interactions energy: -302.183 where: short stacking energy: -113.558 Base-Backbone interact. energy: -1.538 local terms energy: -131.837744 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -425.196342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.196342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.480804 (E_RNA) where: Base-Base interactions energy: -278.706 where: short stacking energy: -125.207 Base-Backbone interact. energy: 1.204 local terms energy: -147.978970 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -27.128 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: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -393.267923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.267923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.645792 (E_RNA) where: Base-Base interactions energy: -261.437 where: short stacking energy: -105.826 Base-Backbone interact. energy: -0.633 local terms energy: -131.575363 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -21.121 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: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -634.345068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.345068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.777463 (E_RNA) where: Base-Base interactions energy: -439.912 where: short stacking energy: -181.409 Base-Backbone interact. energy: -2.626 local terms energy: -192.238972 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -599.562068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.562068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.752915 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -178.000 Base-Backbone interact. energy: -1.659 local terms energy: -174.136048 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -583.121501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.121501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.260496 (E_RNA) where: Base-Base interactions energy: -400.603 where: short stacking energy: -172.119 Base-Backbone interact. energy: -1.204 local terms energy: -181.454192 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -41.260 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -542.321561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.321561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.554343 (E_RNA) where: Base-Base interactions energy: -380.759 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.727 local terms energy: -161.068263 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -505.055971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.055971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.121128 (E_RNA) where: Base-Base interactions energy: -353.866 where: short stacking energy: -146.271 Base-Backbone interact. energy: 0.167 local terms energy: -151.421744 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -489.367111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.367111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.895361 (E_RNA) where: Base-Base interactions energy: -331.024 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.457 local terms energy: -158.413903 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -29.242 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: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -493.075560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.075560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.590531 (E_RNA) where: Base-Base interactions energy: -358.891 where: short stacking energy: -136.026 Base-Backbone interact. energy: 0.028 local terms energy: -134.727559 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -417.277640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.277640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.970256 (E_RNA) where: Base-Base interactions energy: -281.339 where: short stacking energy: -116.005 Base-Backbone interact. energy: -1.488 local terms energy: -135.143796 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -409.618684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.618684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.251650 (E_RNA) where: Base-Base interactions energy: -265.281 where: short stacking energy: -115.869 Base-Backbone interact. energy: 0.566 local terms energy: -145.536182 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -26.361 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: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -403.216282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.216282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.637754 (E_RNA) where: Base-Base interactions energy: -278.383 where: short stacking energy: -109.715 Base-Backbone interact. energy: -0.894 local terms energy: -124.361281 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -617.601751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.601751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.800052 (E_RNA) where: Base-Base interactions energy: -446.949 where: short stacking energy: -178.147 Base-Backbone interact. energy: -2.247 local terms energy: -168.603840 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -590.626561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.626561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.755581 (E_RNA) where: Base-Base interactions energy: -410.223 where: short stacking energy: -166.722 Base-Backbone interact. energy: -1.425 local terms energy: -179.107794 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -589.486211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.486211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.817973 (E_RNA) where: Base-Base interactions energy: -408.396 where: short stacking energy: -175.139 Base-Backbone interact. energy: -0.824 local terms energy: -180.597867 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -48.952 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -539.386220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.386220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.702041 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -150.989 Base-Backbone interact. energy: -1.516 local terms energy: -159.261060 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -34.620 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: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -502.182836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.182836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.448459 (E_RNA) where: Base-Base interactions energy: -347.372 where: short stacking energy: -138.615 Base-Backbone interact. energy: 1.056 local terms energy: -156.132310 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -496.776660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.776660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.952803 (E_RNA) where: Base-Base interactions energy: -334.274 where: short stacking energy: -137.109 Base-Backbone interact. energy: -0.872 local terms energy: -161.806782 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -39.842 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: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -493.882280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.882280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.236380 (E_RNA) where: Base-Base interactions energy: -330.107 where: short stacking energy: -129.852 Base-Backbone interact. energy: 0.161 local terms energy: -164.290241 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -29.689 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: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -444.684438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.684438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.888430 (E_RNA) where: Base-Base interactions energy: -294.739 where: short stacking energy: -104.736 Base-Backbone interact. energy: -0.841 local terms energy: -149.308964 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -419.635144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.635144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.334449 (E_RNA) where: Base-Base interactions energy: -283.797 where: short stacking energy: -109.199 Base-Backbone interact. energy: -0.878 local terms energy: -135.660267 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -414.154324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.154324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.190501 (E_RNA) where: Base-Base interactions energy: -281.359 where: short stacking energy: -123.807 Base-Backbone interact. energy: -0.025 local terms energy: -133.806494 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -27.780 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: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -629.832230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.832230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.101745 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -169.401 Base-Backbone interact. energy: -3.028 local terms energy: -183.347478 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -589.339647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.339647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.490642 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.608 local terms energy: -178.525937 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -582.033146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.033146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.075702 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -172.712 Base-Backbone interact. energy: 3.185 local terms energy: -165.310241 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -42.245 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: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -541.909297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.909297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.952585 (E_RNA) where: Base-Base interactions energy: -376.485 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.330 local terms energy: -165.137068 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -532.455859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.455859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.509793 (E_RNA) where: Base-Base interactions energy: -365.981 where: short stacking energy: -148.665 Base-Backbone interact. energy: 1.693 local terms energy: -168.222364 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -43.509 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: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -504.755160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.755160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.022364 (E_RNA) where: Base-Base interactions energy: -351.422 where: short stacking energy: -142.775 Base-Backbone interact. energy: -1.478 local terms energy: -152.122374 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -458.481010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.481010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.681923 (E_RNA) where: Base-Base interactions energy: -318.703 where: short stacking energy: -141.313 Base-Backbone interact. energy: 0.899 local terms energy: -140.878257 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -466.921160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.921160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.828690 (E_RNA) where: Base-Base interactions energy: -311.832 where: short stacking energy: -128.848 Base-Backbone interact. energy: -1.210 local terms energy: -154.786944 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -408.755893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.755893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.348347 (E_RNA) where: Base-Base interactions energy: -295.813 where: short stacking energy: -111.170 Base-Backbone interact. energy: -0.298 local terms energy: -113.236809 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -435.512171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.512171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.812531 (E_RNA) where: Base-Base interactions energy: -290.230 where: short stacking energy: -119.439 Base-Backbone interact. energy: -1.521 local terms energy: -144.061119 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -625.471628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.471628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.747873 (E_RNA) where: Base-Base interactions energy: -438.623 where: short stacking energy: -180.580 Base-Backbone interact. energy: -3.551 local terms energy: -183.573623 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -44.707 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -584.264335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.264335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520453 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -172.132 Base-Backbone interact. energy: -1.977 local terms energy: -175.394333 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -580.854791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.854791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899624 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -164.796 Base-Backbone interact. energy: 0.452 local terms energy: -177.288164 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -536.931408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.931408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.149353 (E_RNA) where: Base-Base interactions energy: -367.023 where: short stacking energy: -154.411 Base-Backbone interact. energy: -1.317 local terms energy: -168.809341 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -41.714 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: 355 Temperature: 1.100000 Total energy: -531.292632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.292632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.443010 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -144.219 Base-Backbone interact. energy: -1.023 local terms energy: -152.555075 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -40.085 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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -514.009590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.009590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.248821 (E_RNA) where: Base-Base interactions energy: -360.853 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.441 local terms energy: -152.954756 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -470.266970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.266970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.603586 (E_RNA) where: Base-Base interactions energy: -323.570 where: short stacking energy: -125.353 Base-Backbone interact. energy: -2.821 local terms energy: -144.212802 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -459.273759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.273759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.364620 (E_RNA) where: Base-Base interactions energy: -332.654 where: short stacking energy: -131.004 Base-Backbone interact. energy: 1.879 local terms energy: -128.589573 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -30.781 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: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -411.316758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.316758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.995710 (E_RNA) where: Base-Base interactions energy: -266.607 where: short stacking energy: -112.090 Base-Backbone interact. energy: -0.254 local terms energy: -145.135439 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -27.767 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: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -404.832045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.832045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.197324 (E_RNA) where: Base-Base interactions energy: -295.293 where: short stacking energy: -122.825 Base-Backbone interact. energy: -0.318 local terms energy: -109.586375 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -630.079260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.079260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.288001 (E_RNA) where: Base-Base interactions energy: -447.991 where: short stacking energy: -183.098 Base-Backbone interact. energy: -2.154 local terms energy: -180.143012 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -586.961842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.090859 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.544 local terms energy: -186.540609 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -577.194244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.194244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.412437 (E_RNA) where: Base-Base interactions energy: -410.197 where: short stacking energy: -153.219 Base-Backbone interact. energy: -1.007 local terms energy: -166.207832 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -37.006 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: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -530.855569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.855569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.254734 (E_RNA) where: Base-Base interactions energy: -357.710 where: short stacking energy: -146.033 Base-Backbone interact. energy: -0.041 local terms energy: -173.504376 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -519.936944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.936944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.432555 (E_RNA) where: Base-Base interactions energy: -360.081 where: short stacking energy: -144.786 Base-Backbone interact. energy: 0.814 local terms energy: -161.164915 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -501.644600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.644600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.028677 (E_RNA) where: Base-Base interactions energy: -333.225 where: short stacking energy: -138.450 Base-Backbone interact. energy: -0.343 local terms energy: -168.460429 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -36.171 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: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -476.556955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.556955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.652103 (E_RNA) where: Base-Base interactions energy: -331.111 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.013 local terms energy: -145.528198 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -498.170850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.170850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.407338 (E_RNA) where: Base-Base interactions energy: -334.550 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.482 local terms energy: -163.376090 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -424.572776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.572776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.724410 (E_RNA) where: Base-Base interactions energy: -294.813 where: short stacking energy: -119.111 Base-Backbone interact. energy: 0.374 local terms energy: -130.285397 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -429.925584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.925584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.810897 (E_RNA) where: Base-Base interactions energy: -301.138 where: short stacking energy: -116.719 Base-Backbone interact. energy: -0.226 local terms energy: -129.446261 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -624.767045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.767045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.168521 (E_RNA) where: Base-Base interactions energy: -446.278 where: short stacking energy: -179.948 Base-Backbone interact. energy: -5.636 local terms energy: -173.255094 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -590.518916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.518916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.737143 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -172.159 Base-Backbone interact. energy: 5.047 local terms energy: -184.466992 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -585.314568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.314568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.671087 (E_RNA) where: Base-Base interactions energy: -399.127 where: short stacking energy: -161.951 Base-Backbone interact. energy: 1.363 local terms energy: -187.907508 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -44.488 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: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -539.751984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.751984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.793341 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.439 local terms energy: -162.325347 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -38.022 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: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -518.553893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.553893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923273 (E_RNA) where: Base-Base interactions energy: -366.599 where: short stacking energy: -136.679 Base-Backbone interact. energy: 1.630 local terms energy: -153.954416 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -513.834891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.834891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.443771 (E_RNA) where: Base-Base interactions energy: -360.997 where: short stacking energy: -148.410 Base-Backbone interact. energy: -0.310 local terms energy: -153.136127 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -476.438624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.438624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.520324 (E_RNA) where: Base-Base interactions energy: -327.679 where: short stacking energy: -122.745 Base-Backbone interact. energy: -1.467 local terms energy: -147.373456 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -461.557929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.557929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.740816 (E_RNA) where: Base-Base interactions energy: -326.818 where: short stacking energy: -134.581 Base-Backbone interact. energy: -1.872 local terms energy: -133.050861 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -426.823120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.823120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.563332 (E_RNA) where: Base-Base interactions energy: -285.090 where: short stacking energy: -140.734 Base-Backbone interact. energy: -0.546 local terms energy: -141.927802 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -32.382 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: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -401.834255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.834255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.926257 (E_RNA) where: Base-Base interactions energy: -267.006 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.463 local terms energy: -134.457032 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -25.280 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: 358 Temperature: 0.900000 Total energy: -619.213514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.213514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.444807 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -170.406 Base-Backbone interact. energy: -2.455 local terms energy: -181.137139 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -44.630 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -581.975311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.975311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.219823 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -179.348 Base-Backbone interact. energy: -1.637 local terms energy: -169.100119 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -44.768 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -541.941267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.941267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.018142 (E_RNA) where: Base-Base interactions energy: -370.358 where: short stacking energy: -162.389 Base-Backbone interact. energy: 0.449 local terms energy: -172.108482 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -563.408160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.408160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.463922 (E_RNA) where: Base-Base interactions energy: -401.622 where: short stacking energy: -163.817 Base-Backbone interact. energy: -1.086 local terms energy: -160.756532 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -41.405 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: 358 Temperature: 1.100000 Total energy: -534.756376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.756376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.153045 (E_RNA) where: Base-Base interactions energy: -380.598 where: short stacking energy: -151.069 Base-Backbone interact. energy: 7.066 local terms energy: -161.620828 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -36.893 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: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -497.832237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.832237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.655401 (E_RNA) where: Base-Base interactions energy: -353.175 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.499 local terms energy: -144.980947 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -33.399 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -467.456508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.456508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.827407 (E_RNA) where: Base-Base interactions energy: -328.113 where: short stacking energy: -135.778 Base-Backbone interact. energy: 1.321 local terms energy: -141.035580 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -437.616740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.616740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.658728 (E_RNA) where: Base-Base interactions energy: -311.543 where: short stacking energy: -125.507 Base-Backbone interact. energy: -0.813 local terms energy: -125.303370 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -28.223 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: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -408.884281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.884281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.057848 (E_RNA) where: Base-Base interactions energy: -274.130 where: short stacking energy: -106.541 Base-Backbone interact. energy: -0.460 local terms energy: -134.467828 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -19.634 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: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -399.680050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.680050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.005781 (E_RNA) where: Base-Base interactions energy: -260.647 where: short stacking energy: -111.916 Base-Backbone interact. energy: -0.523 local terms energy: -139.836062 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -621.382753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.382753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.430326 (E_RNA) where: Base-Base interactions energy: -438.673 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.759 local terms energy: -181.998530 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -45.681 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -567.145046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.145046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.192429 (E_RNA) where: Base-Base interactions energy: -389.240 where: short stacking energy: -150.569 Base-Backbone interact. energy: -1.259 local terms energy: -176.693403 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -36.785 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: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -548.956141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.956141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.328370 (E_RNA) where: Base-Base interactions energy: -385.422 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.862 local terms energy: -163.044576 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -539.897735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.897735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.142076 (E_RNA) where: Base-Base interactions energy: -376.733 where: short stacking energy: -147.882 Base-Backbone interact. energy: 0.656 local terms energy: -164.064321 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -550.037046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.037046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.103024 (E_RNA) where: Base-Base interactions energy: -375.400 where: short stacking energy: -149.231 Base-Backbone interact. energy: 0.394 local terms energy: -175.097628 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -505.366582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.366582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.847500 (E_RNA) where: Base-Base interactions energy: -352.784 where: short stacking energy: -141.350 Base-Backbone interact. energy: -0.660 local terms energy: -152.404175 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -38.180 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: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -470.197072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.197072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.277634 (E_RNA) where: Base-Base interactions energy: -335.618 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.597 local terms energy: -134.062101 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -27.312 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -470.118099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.118099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.674765 (E_RNA) where: Base-Base interactions energy: -336.203 where: short stacking energy: -133.820 Base-Backbone interact. energy: 1.772 local terms energy: -136.244208 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -29.838 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: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -427.059560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.059560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.544696 (E_RNA) where: Base-Base interactions energy: -288.200 where: short stacking energy: -126.058 Base-Backbone interact. energy: -0.679 local terms energy: -138.666029 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -27.417 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -413.727531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.727531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.991247 (E_RNA) where: Base-Base interactions energy: -284.565 where: short stacking energy: -119.165 Base-Backbone interact. energy: -0.503 local terms energy: -128.923881 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -613.420222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.420222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.779730 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -161.301 Base-Backbone interact. energy: -2.001 local terms energy: -178.662897 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -588.612504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.612504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734861 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -165.560 Base-Backbone interact. energy: -1.085 local terms energy: -174.444519 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -44.768 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -568.133375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.133375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.269946 (E_RNA) where: Base-Base interactions energy: -393.644 where: short stacking energy: -164.036 Base-Backbone interact. energy: 1.018 local terms energy: -175.644064 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -523.760566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.760566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.870834 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -142.350 Base-Backbone interact. energy: 0.424 local terms energy: -163.761170 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -534.089249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.089249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.331944 (E_RNA) where: Base-Base interactions energy: -374.034 where: short stacking energy: -143.178 Base-Backbone interact. energy: -0.066 local terms energy: -160.232066 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -497.832001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.832001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.125826 (E_RNA) where: Base-Base interactions energy: -335.051 where: short stacking energy: -132.681 Base-Backbone interact. energy: 2.236 local terms energy: -165.310685 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -443.672085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.672085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.711174 (E_RNA) where: Base-Base interactions energy: -310.668 where: short stacking energy: -121.762 Base-Backbone interact. energy: 0.714 local terms energy: -133.756645 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -22.016 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: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -459.994157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.994157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.199403 (E_RNA) where: Base-Base interactions energy: -308.622 where: short stacking energy: -128.746 Base-Backbone interact. energy: 1.927 local terms energy: -153.505145 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -33.553 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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -422.173796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.173796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.410623 (E_RNA) where: Base-Base interactions energy: -283.939 where: short stacking energy: -107.661 Base-Backbone interact. energy: -1.964 local terms energy: -136.507054 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -412.756015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.756015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.919382 (E_RNA) where: Base-Base interactions energy: -267.872 where: short stacking energy: -113.874 Base-Backbone interact. energy: 1.308 local terms energy: -146.354740 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -25.329 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: 361 Temperature: 0.900000 Total energy: -614.514723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.514723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.788287 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -164.985 Base-Backbone interact. energy: -2.208 local terms energy: -186.790622 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -600.427882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.427882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.772589 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -178.415 Base-Backbone interact. energy: -0.712 local terms energy: -179.978239 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -47.009 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: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -583.050272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.050272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.270597 (E_RNA) where: Base-Base interactions energy: -405.721 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.828 local terms energy: -176.721670 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -557.759382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.759382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.935601 (E_RNA) where: Base-Base interactions energy: -380.249 where: short stacking energy: -152.075 Base-Backbone interact. energy: -1.153 local terms energy: -176.533703 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -522.356814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.356814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.368419 (E_RNA) where: Base-Base interactions energy: -370.061 where: short stacking energy: -154.399 Base-Backbone interact. energy: -1.495 local terms energy: -150.812456 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -497.620271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.620271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.693409 (E_RNA) where: Base-Base interactions energy: -343.191 where: short stacking energy: -143.112 Base-Backbone interact. energy: -1.218 local terms energy: -153.285070 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -37.119 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: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -474.187225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.187225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.551547 (E_RNA) where: Base-Base interactions energy: -329.353 where: short stacking energy: -122.574 Base-Backbone interact. energy: -0.289 local terms energy: -144.909808 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -453.489726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.489726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.467177 (E_RNA) where: Base-Base interactions energy: -295.334 where: short stacking energy: -122.469 Base-Backbone interact. energy: 0.369 local terms energy: -159.502337 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -414.063430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.063430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.289731 (E_RNA) where: Base-Base interactions energy: -287.101 where: short stacking energy: -106.601 Base-Backbone interact. energy: 1.704 local terms energy: -128.892281 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -13.452 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: 361 Temperature: 1.350000 Total energy: -432.389715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.389715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.675514 (E_RNA) where: Base-Base interactions energy: -309.514 where: short stacking energy: -117.376 Base-Backbone interact. energy: 3.688 local terms energy: -126.849983 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -587.060286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.060286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.456395 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.480 local terms energy: -175.626409 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -47.060 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: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -608.066602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.066602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.143986 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -169.857 Base-Backbone interact. energy: -4.640 local terms energy: -172.355444 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -44.148 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: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -577.688281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.688281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.749633 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -169.440 Base-Backbone interact. energy: -1.300 local terms energy: -180.558122 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -563.285318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.285318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.368424 (E_RNA) where: Base-Base interactions energy: -391.272 where: short stacking energy: -162.393 Base-Backbone interact. energy: 0.124 local terms energy: -172.219973 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -538.791294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.791294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.906236 (E_RNA) where: Base-Base interactions energy: -374.176 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.238 local terms energy: -164.492254 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -38.444 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -500.109121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.109121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.412067 (E_RNA) where: Base-Base interactions energy: -353.796 where: short stacking energy: -151.063 Base-Backbone interact. energy: -0.449 local terms energy: -146.167657 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -34.777 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: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -473.278184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.278184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.636004 (E_RNA) where: Base-Base interactions energy: -309.180 where: short stacking energy: -131.336 Base-Backbone interact. energy: -3.375 local terms energy: -161.080502 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -444.091381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.091381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.413462 (E_RNA) where: Base-Base interactions energy: -299.070 where: short stacking energy: -119.799 Base-Backbone interact. energy: 3.938 local terms energy: -149.281296 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -28.776 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: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -430.745763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.745763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.177518 (E_RNA) where: Base-Base interactions energy: -292.397 where: short stacking energy: -118.768 Base-Backbone interact. energy: -0.839 local terms energy: -137.941520 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -23.285 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -452.441463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.441463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.092969 (E_RNA) where: Base-Base interactions energy: -302.998 where: short stacking energy: -128.865 Base-Backbone interact. energy: -1.139 local terms energy: -148.955459 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -35.089 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -584.727454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.727454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.407308 (E_RNA) where: Base-Base interactions energy: -410.517 where: short stacking energy: -175.866 Base-Backbone interact. energy: -1.354 local terms energy: -173.536709 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -620.409410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.409410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.941481 (E_RNA) where: Base-Base interactions energy: -438.203 where: short stacking energy: -174.182 Base-Backbone interact. energy: -2.050 local terms energy: -180.688781 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -559.807468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.807468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.902506 (E_RNA) where: Base-Base interactions energy: -385.374 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.899 local terms energy: -173.629654 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -549.910136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.910136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.084840 (E_RNA) where: Base-Base interactions energy: -387.173 where: short stacking energy: -159.533 Base-Backbone interact. energy: -2.052 local terms energy: -160.859885 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -516.375424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.375424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.467978 (E_RNA) where: Base-Base interactions energy: -365.527 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.146 local terms energy: -150.794938 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -35.044 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: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -513.368545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.368545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.477394 (E_RNA) where: Base-Base interactions energy: -357.485 where: short stacking energy: -164.025 Base-Backbone interact. energy: 0.390 local terms energy: -156.382110 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -463.432640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.432640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.477344 (E_RNA) where: Base-Base interactions energy: -317.423 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.956 local terms energy: -145.098838 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -476.847733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.847733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.299721 (E_RNA) where: Base-Base interactions energy: -328.286 where: short stacking energy: -134.162 Base-Backbone interact. energy: -0.673 local terms energy: -148.341026 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -398.389262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.389262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.081680 (E_RNA) where: Base-Base interactions energy: -278.666 where: short stacking energy: -113.333 Base-Backbone interact. energy: -0.075 local terms energy: -120.340481 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -17.526 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: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -400.171625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.171625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.536617 (E_RNA) where: Base-Base interactions energy: -271.457 where: short stacking energy: -105.912 Base-Backbone interact. energy: 1.414 local terms energy: -130.493702 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -618.529053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.529053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.990377 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -176.906 Base-Backbone interact. energy: 0.312 local terms energy: -176.884434 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -560.268096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.268096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.345965 (E_RNA) where: Base-Base interactions energy: -397.585 where: short stacking energy: -156.088 Base-Backbone interact. energy: 1.552 local terms energy: -164.313717 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -33.341 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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -581.227178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.227178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.285989 (E_RNA) where: Base-Base interactions energy: -410.818 where: short stacking energy: -166.038 Base-Backbone interact. energy: 0.293 local terms energy: -170.761132 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -545.780303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.780303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.851628 (E_RNA) where: Base-Base interactions energy: -382.588 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.193 local terms energy: -163.070720 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -518.287104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.287104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.729971 (E_RNA) where: Base-Base interactions energy: -360.270 where: short stacking energy: -143.103 Base-Backbone interact. energy: 0.606 local terms energy: -159.066343 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -510.483692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.483692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.699709 (E_RNA) where: Base-Base interactions energy: -366.570 where: short stacking energy: -142.290 Base-Backbone interact. energy: 1.876 local terms energy: -146.006116 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -29.915 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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -462.097265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.097265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.231341 (E_RNA) where: Base-Base interactions energy: -305.216 where: short stacking energy: -128.477 Base-Backbone interact. energy: -1.238 local terms energy: -155.777189 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -437.580480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.580480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.137847 (E_RNA) where: Base-Base interactions energy: -300.884 where: short stacking energy: -119.757 Base-Backbone interact. energy: 1.163 local terms energy: -138.417397 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -23.212 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: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -412.387528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.387528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.655597 (E_RNA) where: Base-Base interactions energy: -278.535 where: short stacking energy: -116.806 Base-Backbone interact. energy: 3.269 local terms energy: -137.390170 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -28.125 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: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -389.423193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.423193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.002883 (E_RNA) where: Base-Base interactions energy: -262.245 where: short stacking energy: -113.608 Base-Backbone interact. energy: -1.918 local terms energy: -125.839875 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -625.910035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.910035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.192785 (E_RNA) where: Base-Base interactions energy: -447.843 where: short stacking energy: -172.983 Base-Backbone interact. energy: -4.363 local terms energy: -173.986206 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -40.142 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: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -592.855841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.855841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098523 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.831 local terms energy: -177.444317 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -44.048 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: 365 Temperature: 1.000000 Total energy: -567.300784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.300784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.818392 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.596 local terms energy: -175.208864 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -43.881 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: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -547.548636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.548636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.823439 (E_RNA) where: Base-Base interactions energy: -391.955 where: short stacking energy: -157.011 Base-Backbone interact. energy: -0.094 local terms energy: -155.774874 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -520.464488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.464488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.758596 (E_RNA) where: Base-Base interactions energy: -361.107 where: short stacking energy: -153.179 Base-Backbone interact. energy: -1.105 local terms energy: -158.546380 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -500.376565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.376565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.549936 (E_RNA) where: Base-Base interactions energy: -347.001 where: short stacking energy: -134.191 Base-Backbone interact. energy: -2.228 local terms energy: -151.321353 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -482.905125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.905125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.940370 (E_RNA) where: Base-Base interactions energy: -333.457 where: short stacking energy: -129.192 Base-Backbone interact. energy: -1.347 local terms energy: -148.136699 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -454.031991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.031991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.328111 (E_RNA) where: Base-Base interactions energy: -312.345 where: short stacking energy: -135.163 Base-Backbone interact. energy: 2.384 local terms energy: -144.366934 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -416.558841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.558841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.831523 (E_RNA) where: Base-Base interactions energy: -283.173 where: short stacking energy: -105.325 Base-Backbone interact. energy: -0.322 local terms energy: -133.336344 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -396.477672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.477672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.956620 (E_RNA) where: Base-Base interactions energy: -267.708 where: short stacking energy: -109.433 Base-Backbone interact. energy: -1.827 local terms energy: -127.422218 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -629.610650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.610650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.848990 (E_RNA) where: Base-Base interactions energy: -441.399 where: short stacking energy: -177.365 Base-Backbone interact. energy: -4.650 local terms energy: -183.800644 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -595.209357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.209357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.229742 (E_RNA) where: Base-Base interactions energy: -414.091 where: short stacking energy: -166.362 Base-Backbone interact. energy: 0.475 local terms energy: -181.614526 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -40.618 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: 366 Temperature: 1.000000 Total energy: -544.031294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.031294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.520862 (E_RNA) where: Base-Base interactions energy: -373.624 where: short stacking energy: -155.205 Base-Backbone interact. energy: 2.303 local terms energy: -173.200596 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -526.941264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.941264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.133586 (E_RNA) where: Base-Base interactions energy: -360.609 where: short stacking energy: -142.659 Base-Backbone interact. energy: -0.711 local terms energy: -165.813366 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -30.911 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: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -520.367890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.367890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.401849 (E_RNA) where: Base-Base interactions energy: -365.365 where: short stacking energy: -143.193 Base-Backbone interact. energy: -0.662 local terms energy: -154.374534 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -511.446142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.446142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.217803 (E_RNA) where: Base-Base interactions energy: -349.777 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.500 local terms energy: -161.940823 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -462.203593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.203593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.893967 (E_RNA) where: Base-Base interactions energy: -304.188 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.141 local terms energy: -158.565001 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -436.667165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.667165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.978734 (E_RNA) where: Base-Base interactions energy: -292.590 where: short stacking energy: -128.376 Base-Backbone interact. energy: -1.533 local terms energy: -142.855438 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -419.000068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.000068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.428956 (E_RNA) where: Base-Base interactions energy: -290.447 where: short stacking energy: -118.361 Base-Backbone interact. energy: -0.331 local terms energy: -128.651036 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -31.002 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: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -409.887693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.887693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.406779 (E_RNA) where: Base-Base interactions energy: -271.382 where: short stacking energy: -109.827 Base-Backbone interact. energy: -2.756 local terms energy: -136.269306 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -29.190 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: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -619.935288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.935288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.324792 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -171.016 Base-Backbone interact. energy: -2.660 local terms energy: -174.520262 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -47.228 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: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -606.300413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.300413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.341207 (E_RNA) where: Base-Base interactions energy: -421.100 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.739 local terms energy: -184.502656 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -41.924 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: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -551.365544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.365544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.638327 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -159.990 Base-Backbone interact. energy: 1.255 local terms energy: -172.788529 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -35.893 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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -523.537038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.537038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.571935 (E_RNA) where: Base-Base interactions energy: -364.070 where: short stacking energy: -139.821 Base-Backbone interact. energy: -1.381 local terms energy: -158.120166 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -23.815 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: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -537.319456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.319456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.460999 (E_RNA) where: Base-Base interactions energy: -367.876 where: short stacking energy: -157.722 Base-Backbone interact. energy: -1.010 local terms energy: -168.574755 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -508.019920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.019920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.183241 (E_RNA) where: Base-Base interactions energy: -336.693 where: short stacking energy: -134.616 Base-Backbone interact. energy: -0.742 local terms energy: -170.748403 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -36.583 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: 367 Temperature: 1.200000 Total energy: -434.876791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.876791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.475931 (E_RNA) where: Base-Base interactions energy: -281.339 where: short stacking energy: -119.315 Base-Backbone interact. energy: -2.174 local terms energy: -151.962689 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -33.483 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: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -430.005368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.005368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.355505 (E_RNA) where: Base-Base interactions energy: -297.571 where: short stacking energy: -125.074 Base-Backbone interact. energy: -2.304 local terms energy: -130.481005 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -440.853812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.853812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.591068 (E_RNA) where: Base-Base interactions energy: -301.894 where: short stacking energy: -125.067 Base-Backbone interact. energy: 1.070 local terms energy: -140.767439 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -413.794827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.794827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.025732 (E_RNA) where: Base-Base interactions energy: -270.633 where: short stacking energy: -128.088 Base-Backbone interact. energy: -0.726 local terms energy: -142.666840 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -622.036537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.036537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.446794 (E_RNA) where: Base-Base interactions energy: -440.547 where: short stacking energy: -172.359 Base-Backbone interact. energy: -2.920 local terms energy: -178.979607 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -45.868 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -579.842732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.842732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.178302 (E_RNA) where: Base-Base interactions energy: -409.959 where: short stacking energy: -150.972 Base-Backbone interact. energy: -2.255 local terms energy: -167.963672 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -541.273496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.273496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.601236 (E_RNA) where: Base-Base interactions energy: -366.570 where: short stacking energy: -148.667 Base-Backbone interact. energy: -1.435 local terms energy: -173.596437 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -524.863021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.863021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.135476 (E_RNA) where: Base-Base interactions energy: -369.773 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.817 local terms energy: -154.544895 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -534.818890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.818890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.173495 (E_RNA) where: Base-Base interactions energy: -369.001 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.971 local terms energy: -165.201314 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -512.258016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.258016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.503843 (E_RNA) where: Base-Base interactions energy: -348.318 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.632 local terms energy: -163.553569 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -444.971275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.971275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.046997 (E_RNA) where: Base-Base interactions energy: -295.865 where: short stacking energy: -119.079 Base-Backbone interact. energy: 0.180 local terms energy: -149.361698 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -424.589430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.589430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.945628 (E_RNA) where: Base-Base interactions energy: -287.087 where: short stacking energy: -111.121 Base-Backbone interact. energy: -2.000 local terms energy: -135.858096 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -401.934482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.934482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.087714 (E_RNA) where: Base-Base interactions energy: -278.702 where: short stacking energy: -114.831 Base-Backbone interact. energy: -1.565 local terms energy: -121.820436 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -25.481 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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -391.839011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.839011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.271614 (E_RNA) where: Base-Base interactions energy: -252.705 where: short stacking energy: -101.101 Base-Backbone interact. energy: -0.536 local terms energy: -139.031153 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -611.506040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.506040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.647079 (E_RNA) where: Base-Base interactions energy: -441.522 where: short stacking energy: -166.385 Base-Backbone interact. energy: 1.210 local terms energy: -171.334580 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -50.051 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: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -592.691319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.970757 (E_RNA) where: Base-Base interactions energy: -415.326 where: short stacking energy: -174.392 Base-Backbone interact. energy: 0.246 local terms energy: -177.891218 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -41.717 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: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -539.370541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.370541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.623018 (E_RNA) where: Base-Base interactions energy: -375.653 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.334 local terms energy: -163.636759 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -531.025298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.025298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.391898 (E_RNA) where: Base-Base interactions energy: -375.996 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.149 local terms energy: -155.247103 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -26.175 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -517.721863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.721863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.017750 (E_RNA) where: Base-Base interactions energy: -365.444 where: short stacking energy: -147.736 Base-Backbone interact. energy: 0.084 local terms energy: -152.657001 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -496.513823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.513823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.708163 (E_RNA) where: Base-Base interactions energy: -344.117 where: short stacking energy: -146.858 Base-Backbone interact. energy: -2.001 local terms energy: -150.589972 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -34.535 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: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -439.892278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.892278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.318589 (E_RNA) where: Base-Base interactions energy: -277.559 where: short stacking energy: -117.931 Base-Backbone interact. energy: -1.553 local terms energy: -161.206892 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -428.276265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.276265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.863213 (E_RNA) where: Base-Base interactions energy: -286.464 where: short stacking energy: -121.807 Base-Backbone interact. energy: 1.301 local terms energy: -143.699686 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -27.821 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: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -404.837032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.837032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.910393 (E_RNA) where: Base-Base interactions energy: -264.813 where: short stacking energy: -113.341 Base-Backbone interact. energy: 0.423 local terms energy: -140.520297 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -23.446 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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -415.421146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.421146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.567195 (E_RNA) where: Base-Base interactions energy: -293.130 where: short stacking energy: -118.470 Base-Backbone interact. energy: 0.088 local terms energy: -122.525655 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -22.362 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: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -625.849466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.849466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.927674 (E_RNA) where: Base-Base interactions energy: -433.959 where: short stacking energy: -164.201 Base-Backbone interact. energy: -2.972 local terms energy: -188.996262 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -588.986692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.986692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.279473 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.964 local terms energy: -179.876676 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -542.244631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.244631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.510261 (E_RNA) where: Base-Base interactions energy: -385.207 where: short stacking energy: -151.159 Base-Backbone interact. energy: -1.359 local terms energy: -155.944401 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -549.034088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.034088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.687044 (E_RNA) where: Base-Base interactions energy: -380.921 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.296 local terms energy: -168.470317 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -43.553 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -518.056104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.056104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.137231 (E_RNA) where: Base-Base interactions energy: -353.227 where: short stacking energy: -151.078 Base-Backbone interact. energy: -0.485 local terms energy: -164.425135 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -32.754 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: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -494.268836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.268836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.575347 (E_RNA) where: Base-Base interactions energy: -333.432 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.650 local terms energy: -160.493866 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -460.774108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.774108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.386787 (E_RNA) where: Base-Base interactions energy: -310.900 where: short stacking energy: -124.920 Base-Backbone interact. energy: -1.825 local terms energy: -148.661436 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -28.897 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: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -410.898694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.898694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.619684 (E_RNA) where: Base-Base interactions energy: -279.355 where: short stacking energy: -101.859 Base-Backbone interact. energy: -0.288 local terms energy: -131.977366 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -26.434 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: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -418.352526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.352526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.652547 (E_RNA) where: Base-Base interactions energy: -279.301 where: short stacking energy: -112.635 Base-Backbone interact. energy: -0.857 local terms energy: -138.494587 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -404.299002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.299002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.024721 (E_RNA) where: Base-Base interactions energy: -254.448 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.043 local terms energy: -152.533407 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 2.726 (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: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -622.120088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.120088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.358838 (E_RNA) where: Base-Base interactions energy: -449.906 where: short stacking energy: -174.317 Base-Backbone interact. energy: -3.203 local terms energy: -169.250071 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -589.340569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.340569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552619 (E_RNA) where: Base-Base interactions energy: -410.671 where: short stacking energy: -172.655 Base-Backbone interact. energy: 0.000 local terms energy: -178.881327 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -558.632180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.632180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.789424 (E_RNA) where: Base-Base interactions energy: -394.721 where: short stacking energy: -158.356 Base-Backbone interact. energy: 2.468 local terms energy: -166.536010 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -544.174630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.174630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.340205 (E_RNA) where: Base-Base interactions energy: -366.907 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.574 local terms energy: -176.858581 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -506.753873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.753873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.793424 (E_RNA) where: Base-Base interactions energy: -350.911 where: short stacking energy: -152.681 Base-Backbone interact. energy: -0.652 local terms energy: -155.230237 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -487.952138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.952138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.105957 (E_RNA) where: Base-Base interactions energy: -336.792 where: short stacking energy: -132.549 Base-Backbone interact. energy: 3.580 local terms energy: -154.894153 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -31.657 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: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -455.306137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.306137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.369355 (E_RNA) where: Base-Base interactions energy: -295.615 where: short stacking energy: -126.325 Base-Backbone interact. energy: -1.628 local terms energy: -159.126026 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -22.624 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -417.020506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.020506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.408981 (E_RNA) where: Base-Base interactions energy: -280.582 where: short stacking energy: -111.129 Base-Backbone interact. energy: -1.332 local terms energy: -135.495398 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -26.205 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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -434.148587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.148587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.430684 (E_RNA) where: Base-Base interactions energy: -291.296 where: short stacking energy: -116.016 Base-Backbone interact. energy: -1.208 local terms energy: -141.926271 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -405.641703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.641703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.480822 (E_RNA) where: Base-Base interactions energy: -258.921 where: short stacking energy: -112.755 Base-Backbone interact. energy: 4.481 local terms energy: -152.040543 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -624.595295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.595295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.757209 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -181.169 Base-Backbone interact. energy: -1.925 local terms energy: -181.548659 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -45.584 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: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -598.479053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.479053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.799983 (E_RNA) where: Base-Base interactions energy: -421.551 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.113 local terms energy: -177.136405 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -558.225088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.225088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.291417 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -160.225 Base-Backbone interact. energy: -1.087 local terms energy: -175.534998 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -542.062342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.062342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.591298 (E_RNA) where: Base-Base interactions energy: -388.269 where: short stacking energy: -151.046 Base-Backbone interact. energy: -2.051 local terms energy: -152.271849 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -34.358 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -460.998031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.998031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.666448 (E_RNA) where: Base-Base interactions energy: -304.104 where: short stacking energy: -121.964 Base-Backbone interact. energy: 0.180 local terms energy: -157.742791 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -491.252336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.252336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.655224 (E_RNA) where: Base-Base interactions energy: -347.837 where: short stacking energy: -135.345 Base-Backbone interact. energy: -0.316 local terms energy: -143.501890 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -440.718287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.718287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.080079 (E_RNA) where: Base-Base interactions energy: -286.280 where: short stacking energy: -118.104 Base-Backbone interact. energy: -0.898 local terms energy: -153.902496 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -22.739 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: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -458.653109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.653109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.896381 (E_RNA) where: Base-Base interactions energy: -311.650 where: short stacking energy: -125.195 Base-Backbone interact. energy: 0.920 local terms energy: -148.166177 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -422.199314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.199314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.476350 (E_RNA) where: Base-Base interactions energy: -285.800 where: short stacking energy: -114.084 Base-Backbone interact. energy: -1.914 local terms energy: -134.762199 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -23.584 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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -401.797386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.797386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.453625 (E_RNA) where: Base-Base interactions energy: -270.933 where: short stacking energy: -110.123 Base-Backbone interact. energy: 2.041 local terms energy: -133.561785 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -16.804 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: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -614.841623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.841623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.686830 (E_RNA) where: Base-Base interactions energy: -429.059 where: short stacking energy: -170.650 Base-Backbone interact. energy: -3.272 local terms energy: -183.355057 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -45.268 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -574.294316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.294316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505821 (E_RNA) where: Base-Base interactions energy: -399.184 where: short stacking energy: -158.490 Base-Backbone interact. energy: 1.945 local terms energy: -177.266426 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -38.042 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: 373 Temperature: 1.000000 Total energy: -565.124138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.124138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.435340 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -162.594 Base-Backbone interact. energy: 0.081 local terms energy: -171.994166 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -542.589507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.589507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.730980 (E_RNA) where: Base-Base interactions energy: -380.679 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.365 local terms energy: -161.687272 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -496.022689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.022689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.537162 (E_RNA) where: Base-Base interactions energy: -336.350 where: short stacking energy: -140.246 Base-Backbone interact. energy: 3.174 local terms energy: -163.361135 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -511.607203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.607203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.718136 (E_RNA) where: Base-Base interactions energy: -347.588 where: short stacking energy: -151.316 Base-Backbone interact. energy: 1.128 local terms energy: -165.258411 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -35.038 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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -464.812156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.812156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.829441 (E_RNA) where: Base-Base interactions energy: -308.637 where: short stacking energy: -133.306 Base-Backbone interact. energy: 0.014 local terms energy: -156.206002 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -33.176 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -424.559542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.559542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.926024 (E_RNA) where: Base-Base interactions energy: -294.458 where: short stacking energy: -124.034 Base-Backbone interact. energy: -0.631 local terms energy: -129.837923 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -25.323 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: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -419.208401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.208401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.424367 (E_RNA) where: Base-Base interactions energy: -277.806 where: short stacking energy: -114.410 Base-Backbone interact. energy: -0.633 local terms energy: -140.985158 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -20.620 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: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -395.205378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.205378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.585779 (E_RNA) where: Base-Base interactions energy: -272.539 where: short stacking energy: -114.456 Base-Backbone interact. energy: 1.234 local terms energy: -124.281068 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -618.450879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.450879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.788262 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -163.441 Base-Backbone interact. energy: -4.247 local terms energy: -186.723723 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -42.212 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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -588.374064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.374064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452225 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -166.456 Base-Backbone interact. energy: 0.222 local terms energy: -172.588317 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -44.685 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: 374 Temperature: 1.000000 Total energy: -554.298982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.298982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.295550 (E_RNA) where: Base-Base interactions energy: -389.268 where: short stacking energy: -152.547 Base-Backbone interact. energy: -1.896 local terms energy: -164.132478 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -531.527627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.527627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.727047 (E_RNA) where: Base-Base interactions energy: -387.638 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.687 local terms energy: -143.402065 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -515.521645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.521645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.054686 (E_RNA) where: Base-Base interactions energy: -343.204 where: short stacking energy: -136.618 Base-Backbone interact. energy: 1.284 local terms energy: -174.134986 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -37.500 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: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -494.511432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.511432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.860116 (E_RNA) where: Base-Base interactions energy: -332.267 where: short stacking energy: -135.040 Base-Backbone interact. energy: -0.786 local terms energy: -161.806588 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -39.614 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: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -443.345429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.345429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.864339 (E_RNA) where: Base-Base interactions energy: -300.306 where: short stacking energy: -125.072 Base-Backbone interact. energy: -1.297 local terms energy: -142.261455 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -422.609108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.609108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.715768 (E_RNA) where: Base-Base interactions energy: -285.334 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.705 local terms energy: -136.677154 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -423.210340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.210340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.633436 (E_RNA) where: Base-Base interactions energy: -278.675 where: short stacking energy: -119.027 Base-Backbone interact. energy: -0.697 local terms energy: -144.261419 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -408.423913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.423913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.295579 (E_RNA) where: Base-Base interactions energy: -264.089 where: short stacking energy: -106.323 Base-Backbone interact. energy: -2.129 local terms energy: -143.077159 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -639.515903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.515903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.565632 (E_RNA) where: Base-Base interactions energy: -447.272 where: short stacking energy: -178.976 Base-Backbone interact. energy: -3.676 local terms energy: -188.617498 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -567.407773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.407773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.750539 (E_RNA) where: Base-Base interactions energy: -397.549 where: short stacking energy: -165.020 Base-Backbone interact. energy: 0.966 local terms energy: -171.167549 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -568.228972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.228972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.479718 (E_RNA) where: Base-Base interactions energy: -400.453 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.863 local terms energy: -167.163689 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -505.622201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.622201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.698458 (E_RNA) where: Base-Base interactions energy: -339.496 where: short stacking energy: -139.070 Base-Backbone interact. energy: -1.091 local terms energy: -165.112019 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -509.447742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.447742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.698964 (E_RNA) where: Base-Base interactions energy: -356.796 where: short stacking energy: -138.911 Base-Backbone interact. energy: 1.319 local terms energy: -154.221873 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -516.841031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.841031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.262010 (E_RNA) where: Base-Base interactions energy: -352.107 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.647 local terms energy: -164.507914 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -446.681393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.681393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.146286 (E_RNA) where: Base-Base interactions energy: -292.985 where: short stacking energy: -134.141 Base-Backbone interact. energy: -0.131 local terms energy: -154.029836 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -32.879 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: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -440.999874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.999874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.274446 (E_RNA) where: Base-Base interactions energy: -308.702 where: short stacking energy: -131.502 Base-Backbone interact. energy: -1.032 local terms energy: -131.540991 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -27.574 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: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -390.232539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.232539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.734678 (E_RNA) where: Base-Base interactions energy: -247.314 where: short stacking energy: -98.337 Base-Backbone interact. energy: 1.679 local terms energy: -145.100209 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -399.069520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.069520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.342321 (E_RNA) where: Base-Base interactions energy: -271.016 where: short stacking energy: -110.638 Base-Backbone interact. energy: 1.078 local terms energy: -129.404025 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -624.556249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.556249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.733611 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -161.748 Base-Backbone interact. energy: -3.576 local terms energy: -185.668286 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -576.254056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.254056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.289143 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.196 local terms energy: -176.156442 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -40.388 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: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -561.324864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.434518 (E_RNA) where: Base-Base interactions energy: -386.156 where: short stacking energy: -154.084 Base-Backbone interact. energy: -1.697 local terms energy: -173.581688 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -520.029202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.029202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.140264 (E_RNA) where: Base-Base interactions energy: -354.688 where: short stacking energy: -140.170 Base-Backbone interact. energy: -0.777 local terms energy: -164.675618 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -39.045 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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -535.099527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.099527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.243582 (E_RNA) where: Base-Base interactions energy: -380.155 where: short stacking energy: -149.756 Base-Backbone interact. energy: 2.839 local terms energy: -157.927952 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -35.430 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: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -491.951463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.951463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.158181 (E_RNA) where: Base-Base interactions energy: -342.827 where: short stacking energy: -125.748 Base-Backbone interact. energy: -1.391 local terms energy: -147.939715 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -454.323308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.323308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.687422 (E_RNA) where: Base-Base interactions energy: -326.967 where: short stacking energy: -122.301 Base-Backbone interact. energy: -1.474 local terms energy: -126.246422 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -434.251033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.251033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.662209 (E_RNA) where: Base-Base interactions energy: -279.046 where: short stacking energy: -123.942 Base-Backbone interact. energy: -0.227 local terms energy: -155.389670 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -416.327286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.327286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.822070 (E_RNA) where: Base-Base interactions energy: -277.787 where: short stacking energy: -113.653 Base-Backbone interact. energy: 0.194 local terms energy: -139.228313 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -19.709 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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -417.705596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.705596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.926820 (E_RNA) where: Base-Base interactions energy: -293.400 where: short stacking energy: -117.730 Base-Backbone interact. energy: -2.272 local terms energy: -122.255706 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -620.963353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.963353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.011926 (E_RNA) where: Base-Base interactions energy: -438.132 where: short stacking energy: -172.405 Base-Backbone interact. energy: -3.124 local terms energy: -179.756856 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -575.753859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.753859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.954037 (E_RNA) where: Base-Base interactions energy: -400.955 where: short stacking energy: -156.583 Base-Backbone interact. energy: -1.591 local terms energy: -173.408185 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -38.733 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -559.207050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.207050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.532686 (E_RNA) where: Base-Base interactions energy: -406.520 where: short stacking energy: -165.520 Base-Backbone interact. energy: -1.741 local terms energy: -151.271687 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -36.407 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: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -559.519992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.519992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.778737 (E_RNA) where: Base-Base interactions energy: -400.652 where: short stacking energy: -162.502 Base-Backbone interact. energy: 0.541 local terms energy: -159.667299 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -504.695928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.695928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.123133 (E_RNA) where: Base-Base interactions energy: -337.167 where: short stacking energy: -138.674 Base-Backbone interact. energy: -2.022 local terms energy: -165.934634 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -493.089600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.089600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.173465 (E_RNA) where: Base-Base interactions energy: -346.749 where: short stacking energy: -138.381 Base-Backbone interact. energy: 3.407 local terms energy: -149.830930 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -30.066 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: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -439.153283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.153283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.263505 (E_RNA) where: Base-Base interactions energy: -311.092 where: short stacking energy: -119.741 Base-Backbone interact. energy: -0.407 local terms energy: -127.764097 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -421.953325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.953325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.580011 (E_RNA) where: Base-Base interactions energy: -274.964 where: short stacking energy: -121.273 Base-Backbone interact. energy: -1.127 local terms energy: -146.489041 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -442.878115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.878115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.286211 (E_RNA) where: Base-Base interactions energy: -298.131 where: short stacking energy: -120.527 Base-Backbone interact. energy: -1.412 local terms energy: -143.742645 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -25.958 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: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -401.145582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.145582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.475570 (E_RNA) where: Base-Base interactions energy: -275.821 where: short stacking energy: -109.046 Base-Backbone interact. energy: -0.101 local terms energy: -125.553274 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -621.705296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.705296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.974462 (E_RNA) where: Base-Base interactions energy: -442.684 where: short stacking energy: -177.914 Base-Backbone interact. energy: -2.745 local terms energy: -176.545989 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -579.735335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.735335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.988609 (E_RNA) where: Base-Base interactions energy: -392.395 where: short stacking energy: -158.883 Base-Backbone interact. energy: -1.501 local terms energy: -186.092307 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -39.572 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: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -565.808634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.808634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831995 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.008 local terms energy: -174.466431 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -561.989870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.176143 (E_RNA) where: Base-Base interactions energy: -389.112 where: short stacking energy: -152.951 Base-Backbone interact. energy: 1.607 local terms energy: -174.671785 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -493.589402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.589402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.851284 (E_RNA) where: Base-Base interactions energy: -322.892 where: short stacking energy: -128.037 Base-Backbone interact. energy: -1.842 local terms energy: -169.118146 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -35.345 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: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -523.172802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.172802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.190123 (E_RNA) where: Base-Base interactions energy: -365.014 where: short stacking energy: -161.901 Base-Backbone interact. energy: 1.163 local terms energy: -160.339350 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -451.396024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.396024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.687627 (E_RNA) where: Base-Base interactions energy: -307.383 where: short stacking energy: -130.658 Base-Backbone interact. energy: -0.737 local terms energy: -143.566814 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -25.334 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -413.251514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.251514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.639457 (E_RNA) where: Base-Base interactions energy: -280.283 where: short stacking energy: -104.988 Base-Backbone interact. energy: -0.539 local terms energy: -132.817012 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -16.287 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: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -441.242835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.242835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.389501 (E_RNA) where: Base-Base interactions energy: -323.349 where: short stacking energy: -121.300 Base-Backbone interact. energy: 0.184 local terms energy: -118.225147 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -22.572 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: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -399.740470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.740470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.361438 (E_RNA) where: Base-Base interactions energy: -269.509 where: short stacking energy: -115.185 Base-Backbone interact. energy: -0.622 local terms energy: -130.230878 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -615.255125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.255125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.508942 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -172.433 Base-Backbone interact. energy: -2.867 local terms energy: -179.953917 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -555.471950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.471950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.808463 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.361 local terms energy: -163.151138 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -571.234888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.234888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575954 (E_RNA) where: Base-Base interactions energy: -398.550 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.755 local terms energy: -172.271603 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -38.197 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -555.579305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.579305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.995398 (E_RNA) where: Base-Base interactions energy: -381.060 where: short stacking energy: -167.544 Base-Backbone interact. energy: 0.422 local terms energy: -175.357356 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -496.440282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.440282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.779288 (E_RNA) where: Base-Base interactions energy: -328.770 where: short stacking energy: -137.775 Base-Backbone interact. energy: -1.538 local terms energy: -166.470472 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -496.861693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.861693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.088330 (E_RNA) where: Base-Base interactions energy: -347.099 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.318 local terms energy: -149.671150 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -468.778517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.778517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.927363 (E_RNA) where: Base-Base interactions energy: -320.367 where: short stacking energy: -130.247 Base-Backbone interact. energy: -0.461 local terms energy: -148.099858 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -34.020 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: 379 Temperature: 1.250000 Total energy: -447.044059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.044059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.444453 (E_RNA) where: Base-Base interactions energy: -301.942 where: short stacking energy: -122.632 Base-Backbone interact. energy: 0.714 local terms energy: -146.217086 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -446.913361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.913361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.052215 (E_RNA) where: Base-Base interactions energy: -298.264 where: short stacking energy: -116.900 Base-Backbone interact. energy: -1.985 local terms energy: -146.803607 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -406.965379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.965379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.333574 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -118.552 Base-Backbone interact. energy: -0.379 local terms energy: -139.710334 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -618.788162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.788162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.954315 (E_RNA) where: Base-Base interactions energy: -440.035 where: short stacking energy: -171.375 Base-Backbone interact. energy: 1.377 local terms energy: -180.296528 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -570.550865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.550865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715191 (E_RNA) where: Base-Base interactions energy: -406.375 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.130 local terms energy: -164.209717 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -568.027280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.027280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.270586 (E_RNA) where: Base-Base interactions energy: -396.881 where: short stacking energy: -156.104 Base-Backbone interact. energy: 2.127 local terms energy: -173.516331 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -554.309573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.309573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.567996 (E_RNA) where: Base-Base interactions energy: -385.602 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.575 local terms energy: -168.391293 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -494.807345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.807345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.130722 (E_RNA) where: Base-Base interactions energy: -334.378 where: short stacking energy: -148.401 Base-Backbone interact. energy: -0.642 local terms energy: -160.110795 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -37.564 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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -492.502780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.502780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.803516 (E_RNA) where: Base-Base interactions energy: -351.935 where: short stacking energy: -137.666 Base-Backbone interact. energy: -3.244 local terms energy: -137.624568 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -452.655394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.655394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.753646 (E_RNA) where: Base-Base interactions energy: -304.097 where: short stacking energy: -131.469 Base-Backbone interact. energy: -0.865 local terms energy: -147.791747 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -30.507 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: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -444.615308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.615308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.726411 (E_RNA) where: Base-Base interactions energy: -316.997 where: short stacking energy: -122.800 Base-Backbone interact. energy: -0.968 local terms energy: -126.761613 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -21.567 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: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -431.124531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.124531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.190648 (E_RNA) where: Base-Base interactions energy: -296.185 where: short stacking energy: -129.861 Base-Backbone interact. energy: -0.399 local terms energy: -134.606471 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -436.334656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.334656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.598973 (E_RNA) where: Base-Base interactions energy: -293.402 where: short stacking energy: -122.623 Base-Backbone interact. energy: -0.418 local terms energy: -142.778867 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -625.405386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.405386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.324660 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -176.417 Base-Backbone interact. energy: -2.913 local terms energy: -188.990658 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -561.799265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.799265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.109427 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -149.005 Base-Backbone interact. energy: 3.391 local terms energy: -160.683144 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -30.621 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -559.759818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.759818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.214890 (E_RNA) where: Base-Base interactions energy: -388.893 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.888 local terms energy: -170.433481 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -43.288 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: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -574.145188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.145188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.363922 (E_RNA) where: Base-Base interactions energy: -395.133 where: short stacking energy: -168.082 Base-Backbone interact. energy: -1.307 local terms energy: -177.924123 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -494.549669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.549669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.147853 (E_RNA) where: Base-Base interactions energy: -324.504 where: short stacking energy: -134.230 Base-Backbone interact. energy: -0.514 local terms energy: -170.129238 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -39.358 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: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -479.457324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.457324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.955959 (E_RNA) where: Base-Base interactions energy: -322.752 where: short stacking energy: -134.678 Base-Backbone interact. energy: -1.121 local terms energy: -156.082035 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -500.446043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.446043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.703324 (E_RNA) where: Base-Base interactions energy: -359.600 where: short stacking energy: -140.416 Base-Backbone interact. energy: -1.412 local terms energy: -139.691597 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -444.461770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.461770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.634353 (E_RNA) where: Base-Base interactions energy: -317.927 where: short stacking energy: -130.861 Base-Backbone interact. energy: -0.944 local terms energy: -125.763555 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -26.527 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -414.981062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.981062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.374160 (E_RNA) where: Base-Base interactions energy: -271.351 where: short stacking energy: -98.586 Base-Backbone interact. energy: -1.898 local terms energy: -142.125279 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -443.957591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.957591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.113654 (E_RNA) where: Base-Base interactions energy: -310.097 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.519 local terms energy: -133.497617 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -604.717161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.717161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.893836 (E_RNA) where: Base-Base interactions energy: -420.079 where: short stacking energy: -165.560 Base-Backbone interact. energy: -2.086 local terms energy: -182.728204 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -574.971651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.971651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.301620 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -170.784 Base-Backbone interact. energy: -1.438 local terms energy: -181.005976 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -572.138753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.138753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.170629 (E_RNA) where: Base-Base interactions energy: -390.499 where: short stacking energy: -166.710 Base-Backbone interact. energy: 0.351 local terms energy: -182.023410 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -534.687843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.687843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.995452 (E_RNA) where: Base-Base interactions energy: -368.661 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.446 local terms energy: -165.889338 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -479.010855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.010855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.101377 (E_RNA) where: Base-Base interactions energy: -314.077 where: short stacking energy: -135.536 Base-Backbone interact. energy: -1.023 local terms energy: -164.001357 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -465.463582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.463582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.757354 (E_RNA) where: Base-Base interactions energy: -303.557 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.900 local terms energy: -161.300863 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -470.500734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.500734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.617511 (E_RNA) where: Base-Base interactions energy: -322.530 where: short stacking energy: -134.300 Base-Backbone interact. energy: 2.902 local terms energy: -150.989222 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -432.540818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.540818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.013104 (E_RNA) where: Base-Base interactions energy: -288.263 where: short stacking energy: -113.245 Base-Backbone interact. energy: 0.102 local terms energy: -144.852600 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -436.059538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.059538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.689869 (E_RNA) where: Base-Base interactions energy: -316.530 where: short stacking energy: -122.467 Base-Backbone interact. energy: -0.313 local terms energy: -119.846220 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -417.770363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.770363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.136783 (E_RNA) where: Base-Base interactions energy: -287.906 where: short stacking energy: -120.457 Base-Backbone interact. energy: 2.795 local terms energy: -133.026078 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -631.506731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.506731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.853078 (E_RNA) where: Base-Base interactions energy: -432.531 where: short stacking energy: -171.637 Base-Backbone interact. energy: -2.173 local terms energy: -197.149315 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -584.425383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.425383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.650704 (E_RNA) where: Base-Base interactions energy: -401.866 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.758 local terms energy: -182.026948 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -45.543 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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -572.286456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.434402 (E_RNA) where: Base-Base interactions energy: -381.216 where: short stacking energy: -158.404 Base-Backbone interact. energy: 0.051 local terms energy: -191.268771 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -45.398 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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -531.485936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.485936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.732091 (E_RNA) where: Base-Base interactions energy: -369.166 where: short stacking energy: -158.118 Base-Backbone interact. energy: -1.317 local terms energy: -161.248438 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -486.635386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.635386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.790683 (E_RNA) where: Base-Base interactions energy: -329.803 where: short stacking energy: -130.227 Base-Backbone interact. energy: -1.201 local terms energy: -155.786272 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -457.317513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.317513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.348926 (E_RNA) where: Base-Base interactions energy: -319.156 where: short stacking energy: -131.262 Base-Backbone interact. energy: 3.533 local terms energy: -142.726073 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -27.651 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: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -456.711339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.711339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.889506 (E_RNA) where: Base-Base interactions energy: -307.127 where: short stacking energy: -125.476 Base-Backbone interact. energy: -1.566 local terms energy: -148.195996 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -478.519826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.519826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.108884 (E_RNA) where: Base-Base interactions energy: -346.365 where: short stacking energy: -138.375 Base-Backbone interact. energy: 0.534 local terms energy: -133.277922 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -406.291727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.291727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.926959 (E_RNA) where: Base-Base interactions energy: -260.169 where: short stacking energy: -115.416 Base-Backbone interact. energy: -0.340 local terms energy: -146.417523 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -26.152 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: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -381.795314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.795314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.070798 (E_RNA) where: Base-Base interactions energy: -265.497 where: short stacking energy: -105.879 Base-Backbone interact. energy: -1.069 local terms energy: -115.505123 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -13.416 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: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -620.172035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.172035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.366172 (E_RNA) where: Base-Base interactions energy: -431.598 where: short stacking energy: -157.698 Base-Backbone interact. energy: -2.439 local terms energy: -186.329268 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -593.005947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.427557 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -179.693 Base-Backbone interact. energy: -0.786 local terms energy: -184.665815 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -45.694 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: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -560.086493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.086493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.094100 (E_RNA) where: Base-Base interactions energy: -392.348 where: short stacking energy: -142.533 Base-Backbone interact. energy: 1.885 local terms energy: -169.630647 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -539.748290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.748290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.996625 (E_RNA) where: Base-Base interactions energy: -380.188 where: short stacking energy: -164.070 Base-Backbone interact. energy: -1.275 local terms energy: -158.533766 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -499.809232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.809232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.346034 (E_RNA) where: Base-Base interactions energy: -340.336 where: short stacking energy: -134.154 Base-Backbone interact. energy: -1.319 local terms energy: -158.692026 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -30.338 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: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -461.259876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.259876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.645604 (E_RNA) where: Base-Base interactions energy: -299.344 where: short stacking energy: -115.251 Base-Backbone interact. energy: 1.669 local terms energy: -163.969886 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -483.207253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.207253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.042239 (E_RNA) where: Base-Base interactions energy: -332.630 where: short stacking energy: -143.099 Base-Backbone interact. energy: -0.073 local terms energy: -151.339515 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -459.582741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.582741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.303305 (E_RNA) where: Base-Base interactions energy: -316.697 where: short stacking energy: -127.877 Base-Backbone interact. energy: -0.752 local terms energy: -142.853924 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -29.293 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -401.412052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.412052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.676064 (E_RNA) where: Base-Base interactions energy: -268.604 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.211 local terms energy: -132.861637 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -407.466360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.466360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.837526 (E_RNA) where: Base-Base interactions energy: -268.078 where: short stacking energy: -101.363 Base-Backbone interact. energy: 0.239 local terms energy: -139.998353 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -628.447538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.447538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.670695 (E_RNA) where: Base-Base interactions energy: -429.246 where: short stacking energy: -172.069 Base-Backbone interact. energy: -2.168 local terms energy: -197.256791 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -602.193149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.342048 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -175.462 Base-Backbone interact. energy: -1.357 local terms energy: -183.521721 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -45.348 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: 385 Temperature: 1.000000 Total energy: -559.996409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.996409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066462 (E_RNA) where: Base-Base interactions energy: -378.286 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.898 local terms energy: -180.882443 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -550.369185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.369185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.727319 (E_RNA) where: Base-Base interactions energy: -381.998 where: short stacking energy: -157.682 Base-Backbone interact. energy: -2.408 local terms energy: -166.321544 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -482.289659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.289659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.842368 (E_RNA) where: Base-Base interactions energy: -341.576 where: short stacking energy: -127.868 Base-Backbone interact. energy: -1.048 local terms energy: -140.218654 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -472.556395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.556395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.838246 (E_RNA) where: Base-Base interactions energy: -330.133 where: short stacking energy: -112.290 Base-Backbone interact. energy: -0.874 local terms energy: -141.831118 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -21.369 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: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -485.431302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.431302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.630197 (E_RNA) where: Base-Base interactions energy: -344.578 where: short stacking energy: -119.978 Base-Backbone interact. energy: 0.364 local terms energy: -141.416447 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -33.578 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: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -484.224875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.224875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.950854 (E_RNA) where: Base-Base interactions energy: -334.926 where: short stacking energy: -127.769 Base-Backbone interact. energy: -1.443 local terms energy: -148.581734 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -406.716769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.716769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.303849 (E_RNA) where: Base-Base interactions energy: -269.387 where: short stacking energy: -119.682 Base-Backbone interact. energy: -0.110 local terms energy: -137.807317 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -387.457595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.457595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.597809 (E_RNA) where: Base-Base interactions energy: -258.191 where: short stacking energy: -113.392 Base-Backbone interact. energy: -0.719 local terms energy: -128.688174 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -17.499 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: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -627.822822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.822822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.831044 (E_RNA) where: Base-Base interactions energy: -453.322 where: short stacking energy: -177.669 Base-Backbone interact. energy: -2.793 local terms energy: -171.715163 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -579.530915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.530915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.886400 (E_RNA) where: Base-Base interactions energy: -408.417 where: short stacking energy: -164.887 Base-Backbone interact. energy: 3.254 local terms energy: -174.723345 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -551.273285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.273285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.809339 (E_RNA) where: Base-Base interactions energy: -389.979 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.083 local terms energy: -161.748129 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -536.464879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.464879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.784338 (E_RNA) where: Base-Base interactions energy: -369.887 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.471 local terms energy: -166.426461 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -538.508366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.508366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.808934 (E_RNA) where: Base-Base interactions energy: -381.912 where: short stacking energy: -151.029 Base-Backbone interact. energy: 2.214 local terms energy: -159.111207 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -478.117573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.117573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.440903 (E_RNA) where: Base-Base interactions energy: -333.195 where: short stacking energy: -143.417 Base-Backbone interact. energy: -3.707 local terms energy: -141.538524 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -482.724094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.724094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.793272 (E_RNA) where: Base-Base interactions energy: -349.554 where: short stacking energy: -138.213 Base-Backbone interact. energy: 0.074 local terms energy: -133.313513 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -32.363 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: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -456.089557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.089557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.327019 (E_RNA) where: Base-Base interactions energy: -316.867 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.314 local terms energy: -139.146123 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -414.343804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.343804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.498683 (E_RNA) where: Base-Base interactions energy: -282.033 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.888 local terms energy: -131.576814 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -430.967261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.967261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.209631 (E_RNA) where: Base-Base interactions energy: -296.814 where: short stacking energy: -117.924 Base-Backbone interact. energy: 0.803 local terms energy: -136.197979 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -24.311 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: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -630.817554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.817554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.390149 (E_RNA) where: Base-Base interactions energy: -446.300 where: short stacking energy: -172.177 Base-Backbone interact. energy: -2.047 local terms energy: -183.042795 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -585.521943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.521943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.658227 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -170.832 Base-Backbone interact. energy: -1.133 local terms energy: -169.432307 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -560.612066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.763937 (E_RNA) where: Base-Base interactions energy: -386.914 where: short stacking energy: -159.012 Base-Backbone interact. energy: -1.368 local terms energy: -172.482203 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -37.214 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: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -544.849586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.849586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.920095 (E_RNA) where: Base-Base interactions energy: -375.736 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.746 local terms energy: -168.437616 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -520.018714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.018714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.246217 (E_RNA) where: Base-Base interactions energy: -354.670 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.223 local terms energy: -165.353514 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -39.449 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: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -522.653719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.653719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.094054 (E_RNA) where: Base-Base interactions energy: -373.027 where: short stacking energy: -137.795 Base-Backbone interact. energy: -0.452 local terms energy: -149.614575 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -457.608696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.608696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.962371 (E_RNA) where: Base-Base interactions energy: -311.806 where: short stacking energy: -134.605 Base-Backbone interact. energy: -2.030 local terms energy: -144.126521 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -441.500510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.500510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.851618 (E_RNA) where: Base-Base interactions energy: -296.665 where: short stacking energy: -126.572 Base-Backbone interact. energy: 0.433 local terms energy: -145.618773 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -453.797495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.797495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.540219 (E_RNA) where: Base-Base interactions energy: -309.912 where: short stacking energy: -124.898 Base-Backbone interact. energy: -0.227 local terms energy: -144.401507 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -26.348 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: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -425.506796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.506796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.908414 (E_RNA) where: Base-Base interactions energy: -283.279 where: short stacking energy: -102.645 Base-Backbone interact. energy: -0.374 local terms energy: -142.255830 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -626.770258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.770258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.201763 (E_RNA) where: Base-Base interactions energy: -443.790 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.326 local terms energy: -183.085490 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -580.189928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.290236 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -162.139 Base-Backbone interact. energy: 1.092 local terms energy: -171.125109 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -572.248959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.248959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393938 (E_RNA) where: Base-Base interactions energy: -401.238 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.926 local terms energy: -170.230469 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -547.853166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.853166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.079629 (E_RNA) where: Base-Base interactions energy: -388.569 where: short stacking energy: -161.546 Base-Backbone interact. energy: 0.507 local terms energy: -160.017924 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -525.176558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.176558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.418352 (E_RNA) where: Base-Base interactions energy: -370.942 where: short stacking energy: -140.341 Base-Backbone interact. energy: 1.316 local terms energy: -155.793057 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -29.252 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: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -520.501576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.501576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.620925 (E_RNA) where: Base-Base interactions energy: -357.654 where: short stacking energy: -139.134 Base-Backbone interact. energy: 0.584 local terms energy: -163.551736 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -32.709 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: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -440.534655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.534655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.786252 (E_RNA) where: Base-Base interactions energy: -302.300 where: short stacking energy: -124.097 Base-Backbone interact. energy: 1.010 local terms energy: -139.495975 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -468.746404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.746404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.107220 (E_RNA) where: Base-Base interactions energy: -321.377 where: short stacking energy: -133.269 Base-Backbone interact. energy: -0.644 local terms energy: -147.086855 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -36.571 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: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -436.758885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.758885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.078017 (E_RNA) where: Base-Base interactions energy: -303.151 where: short stacking energy: -118.897 Base-Backbone interact. energy: 0.792 local terms energy: -134.718942 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -31.906 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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -432.214307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.214307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.486373 (E_RNA) where: Base-Base interactions energy: -303.818 where: short stacking energy: -133.816 Base-Backbone interact. energy: 2.722 local terms energy: -131.390507 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -611.700603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.700603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.746493 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.249 local terms energy: -181.937062 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -576.937474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.937474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.062658 (E_RNA) where: Base-Base interactions energy: -407.947 where: short stacking energy: -156.685 Base-Backbone interact. energy: -1.354 local terms energy: -167.762146 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -554.807755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.807755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.818049 (E_RNA) where: Base-Base interactions energy: -379.828 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.898 local terms energy: -174.092006 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -38.384 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: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -560.708754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.708754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.981315 (E_RNA) where: Base-Base interactions energy: -390.654 where: short stacking energy: -157.230 Base-Backbone interact. energy: 2.393 local terms energy: -172.719908 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -517.357821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.357821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.548088 (E_RNA) where: Base-Base interactions energy: -368.891 where: short stacking energy: -154.854 Base-Backbone interact. energy: 1.207 local terms energy: -149.863495 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -508.406073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.406073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.474815 (E_RNA) where: Base-Base interactions energy: -364.804 where: short stacking energy: -142.221 Base-Backbone interact. energy: 1.249 local terms energy: -144.919886 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -448.443919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.443919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.012835 (E_RNA) where: Base-Base interactions energy: -314.670 where: short stacking energy: -120.410 Base-Backbone interact. energy: -1.695 local terms energy: -132.647091 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -514.458052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.458052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.855930 (E_RNA) where: Base-Base interactions energy: -357.408 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.550 local terms energy: -156.897748 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -424.236537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.236537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.698566 (E_RNA) where: Base-Base interactions energy: -293.369 where: short stacking energy: -119.975 Base-Backbone interact. energy: -1.742 local terms energy: -129.586743 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -442.139457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.139457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.209646 (E_RNA) where: Base-Base interactions energy: -296.252 where: short stacking energy: -109.238 Base-Backbone interact. energy: -0.998 local terms energy: -144.959874 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -22.188 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: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -615.064708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.064708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.651360 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -165.477 Base-Backbone interact. energy: -3.331 local terms energy: -177.013474 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -41.903 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: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -574.771750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.771750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.109683 (E_RNA) where: Base-Base interactions energy: -401.141 where: short stacking energy: -163.517 Base-Backbone interact. energy: 3.981 local terms energy: -177.949510 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -577.556569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.945689 (E_RNA) where: Base-Base interactions energy: -410.715 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.504 local terms energy: -166.726966 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -46.042 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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -535.143677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.143677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.307400 (E_RNA) where: Base-Base interactions energy: -374.062 where: short stacking energy: -158.682 Base-Backbone interact. energy: -1.582 local terms energy: -159.663241 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -508.944179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.944179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.271921 (E_RNA) where: Base-Base interactions energy: -344.944 where: short stacking energy: -143.075 Base-Backbone interact. energy: -0.335 local terms energy: -163.992841 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -39.024 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: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -526.404414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.404414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.693472 (E_RNA) where: Base-Base interactions energy: -369.583 where: short stacking energy: -145.524 Base-Backbone interact. energy: 0.402 local terms energy: -157.511840 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -34.339 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: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -502.085721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.085721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.168923 (E_RNA) where: Base-Base interactions energy: -355.158 where: short stacking energy: -141.842 Base-Backbone interact. energy: -0.985 local terms energy: -146.026022 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -36.434 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: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -433.965640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.965640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.401665 (E_RNA) where: Base-Base interactions energy: -305.131 where: short stacking energy: -122.063 Base-Backbone interact. energy: -0.824 local terms energy: -128.446770 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -27.131 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: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -444.641831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.641831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.245795 (E_RNA) where: Base-Base interactions energy: -322.463 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.504 local terms energy: -122.278775 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -375.461103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.461103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.609218 (E_RNA) where: Base-Base interactions energy: -256.505 where: short stacking energy: -111.643 Base-Backbone interact. energy: 1.570 local terms energy: -120.673617 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -24.225 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: 391 Temperature: 0.900000 Total energy: -615.117906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.117906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.228781 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -174.632 Base-Backbone interact. energy: -3.585 local terms energy: -180.516756 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -39.301 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: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -566.879370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.879370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.736198 (E_RNA) where: Base-Base interactions energy: -395.702 where: short stacking energy: -170.293 Base-Backbone interact. energy: -1.310 local terms energy: -170.725039 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -38.539 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: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -566.881664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.881664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278829 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -163.203 Base-Backbone interact. energy: 1.699 local terms energy: -179.066291 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -549.573859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.573859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.706132 (E_RNA) where: Base-Base interactions energy: -376.449 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.334 local terms energy: -172.922913 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -41.134 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: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -524.318182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.318182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.702730 (E_RNA) where: Base-Base interactions energy: -374.949 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.589 local terms energy: -149.164165 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -505.384556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.384556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.692500 (E_RNA) where: Base-Base interactions energy: -364.054 where: short stacking energy: -133.859 Base-Backbone interact. energy: 2.647 local terms energy: -144.285056 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -494.556355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.556355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.754366 (E_RNA) where: Base-Base interactions energy: -341.408 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.213 local terms energy: -153.133067 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -421.124581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.124581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.748971 (E_RNA) where: Base-Base interactions energy: -286.096 where: short stacking energy: -116.560 Base-Backbone interact. energy: -0.810 local terms energy: -134.843302 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -411.154636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.154636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.901280 (E_RNA) where: Base-Base interactions energy: -277.572 where: short stacking energy: -117.358 Base-Backbone interact. energy: -1.033 local terms energy: -133.295960 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -395.551829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.551829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.063410 (E_RNA) where: Base-Base interactions energy: -262.539 where: short stacking energy: -104.142 Base-Backbone interact. energy: 2.637 local terms energy: -136.161229 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -617.135988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.135988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.573356 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -178.166 Base-Backbone interact. energy: -2.588 local terms energy: -180.608498 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -46.998 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: 392 Temperature: 0.950000 Total energy: -574.401770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.401770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.539852 (E_RNA) where: Base-Base interactions energy: -391.991 where: short stacking energy: -162.080 Base-Backbone interact. energy: -1.300 local terms energy: -181.248375 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -35.773 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -580.470145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.470145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.769958 (E_RNA) where: Base-Base interactions energy: -399.005 where: short stacking energy: -149.252 Base-Backbone interact. energy: -3.811 local terms energy: -177.954080 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -562.524596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.524596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.615626 (E_RNA) where: Base-Base interactions energy: -396.369 where: short stacking energy: -157.856 Base-Backbone interact. energy: -1.132 local terms energy: -165.115120 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -522.632777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.632777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.871666 (E_RNA) where: Base-Base interactions energy: -361.134 where: short stacking energy: -147.056 Base-Backbone interact. energy: -0.466 local terms energy: -161.271401 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -504.362999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.362999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.538694 (E_RNA) where: Base-Base interactions energy: -350.957 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.709 local terms energy: -152.872845 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -31.434 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: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -507.821014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.821014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.092100 (E_RNA) where: Base-Base interactions energy: -351.868 where: short stacking energy: -156.171 Base-Backbone interact. energy: -1.186 local terms energy: -155.038171 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -38.971 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: 392 Temperature: 1.250000 Total energy: -424.444610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.444610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.930863 (E_RNA) where: Base-Base interactions energy: -285.364 where: short stacking energy: -121.575 Base-Backbone interact. energy: 1.156 local terms energy: -140.722185 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -16.837 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: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -400.077836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.077836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.318270 (E_RNA) where: Base-Base interactions energy: -273.953 where: short stacking energy: -118.909 Base-Backbone interact. energy: -2.570 local terms energy: -123.795910 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -19.403 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: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -403.855537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.855537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.333721 (E_RNA) where: Base-Base interactions energy: -268.269 where: short stacking energy: -109.528 Base-Backbone interact. energy: -1.359 local terms energy: -134.705816 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -613.331879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.331879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.420309 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -164.976 Base-Backbone interact. energy: 2.940 local terms energy: -178.804571 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -570.635461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.635461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837771 (E_RNA) where: Base-Base interactions energy: -399.185 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.754 local terms energy: -170.899352 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -34.482 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -588.467462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.467462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640575 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -178.276 Base-Backbone interact. energy: -0.117 local terms energy: -178.699673 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -43.189 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: 393 Temperature: 1.050000 Total energy: -554.290650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.565350 (E_RNA) where: Base-Base interactions energy: -393.618 where: short stacking energy: -159.859 Base-Backbone interact. energy: 0.674 local terms energy: -161.621194 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -536.156960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.156960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.257548 (E_RNA) where: Base-Base interactions energy: -366.214 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.220 local terms energy: -169.823638 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -37.476 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: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -496.903484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.903484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.101997 (E_RNA) where: Base-Base interactions energy: -340.962 where: short stacking energy: -133.854 Base-Backbone interact. energy: 1.670 local terms energy: -157.809680 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -37.706 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: 393 Temperature: 1.200000 Total energy: -491.217949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.217949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.355083 (E_RNA) where: Base-Base interactions energy: -334.371 where: short stacking energy: -126.526 Base-Backbone interact. energy: -0.710 local terms energy: -156.274316 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -416.010410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.010410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.700617 (E_RNA) where: Base-Base interactions energy: -275.776 where: short stacking energy: -110.358 Base-Backbone interact. energy: 0.540 local terms energy: -141.465208 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -22.092 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -456.407909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.407909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.022508 (E_RNA) where: Base-Base interactions energy: -326.973 where: short stacking energy: -124.896 Base-Backbone interact. energy: -1.088 local terms energy: -128.961632 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -25.523 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: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -387.558863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.558863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.769898 (E_RNA) where: Base-Base interactions energy: -258.932 where: short stacking energy: -105.071 Base-Backbone interact. energy: -0.704 local terms energy: -128.134400 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -630.302614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.302614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.400574 (E_RNA) where: Base-Base interactions energy: -447.390 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.722 local terms energy: -182.288574 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -587.248695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.446847 (E_RNA) where: Base-Base interactions energy: -418.819 where: short stacking energy: -168.301 Base-Backbone interact. energy: 1.820 local terms energy: -170.448223 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -39.670 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: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -577.690219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.690219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.811832 (E_RNA) where: Base-Base interactions energy: -399.618 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.003 local terms energy: -178.191752 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -43.668 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: 394 Temperature: 1.050000 Total energy: -554.827459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.827459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.946838 (E_RNA) where: Base-Base interactions energy: -385.605 where: short stacking energy: -156.218 Base-Backbone interact. energy: 1.377 local terms energy: -170.718764 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -530.125198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.125198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.261312 (E_RNA) where: Base-Base interactions energy: -360.740 where: short stacking energy: -141.716 Base-Backbone interact. energy: -1.232 local terms energy: -168.289808 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -35.708 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -520.279525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.279525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.574062 (E_RNA) where: Base-Base interactions energy: -368.097 where: short stacking energy: -139.131 Base-Backbone interact. energy: -1.544 local terms energy: -150.932663 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -31.301 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: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -452.415133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.415133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.754635 (E_RNA) where: Base-Base interactions energy: -311.197 where: short stacking energy: -120.598 Base-Backbone interact. energy: -2.122 local terms energy: -139.435872 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -30.153 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: 394 Temperature: 1.250000 Total energy: -463.118529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.118529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.461786 (E_RNA) where: Base-Base interactions energy: -320.011 where: short stacking energy: -134.559 Base-Backbone interact. energy: 2.269 local terms energy: -145.719141 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -31.232 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: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -382.786686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.786686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.299096 (E_RNA) where: Base-Base interactions energy: -255.376 where: short stacking energy: -103.360 Base-Backbone interact. energy: -0.547 local terms energy: -127.376109 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -16.055 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -366.548510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.548510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.989648 (E_RNA) where: Base-Base interactions energy: -245.335 where: short stacking energy: -111.164 Base-Backbone interact. energy: -1.132 local terms energy: -120.522987 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -24.810 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: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -625.449874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.449874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.465568 (E_RNA) where: Base-Base interactions energy: -434.990 where: short stacking energy: -170.712 Base-Backbone interact. energy: -2.538 local terms energy: -187.937650 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -588.259041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.259041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.371007 (E_RNA) where: Base-Base interactions energy: -406.670 where: short stacking energy: -158.848 Base-Backbone interact. energy: -2.496 local terms energy: -179.205212 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -577.324243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.587053 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.606 local terms energy: -179.328048 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -557.868619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.868619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.263921 (E_RNA) where: Base-Base interactions energy: -390.819 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.826 local terms energy: -166.619378 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -504.340818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.340818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.345138 (E_RNA) where: Base-Base interactions energy: -363.527 where: short stacking energy: -128.409 Base-Backbone interact. energy: -1.271 local terms energy: -139.547269 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -26.487 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: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -524.609465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.609465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.734929 (E_RNA) where: Base-Base interactions energy: -356.796 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.773 local terms energy: -167.165624 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -40.992 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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -476.075074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.075074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.221295 (E_RNA) where: Base-Base interactions energy: -332.948 where: short stacking energy: -135.930 Base-Backbone interact. energy: 0.124 local terms energy: -143.397780 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -479.758625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.758625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.039816 (E_RNA) where: Base-Base interactions energy: -334.028 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.370 local terms energy: -145.641769 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -32.281 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: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -395.815505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.815505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.053629 (E_RNA) where: Base-Base interactions energy: -278.431 where: short stacking energy: -110.256 Base-Backbone interact. energy: -1.519 local terms energy: -116.102894 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -370.362948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.362948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.251935 (E_RNA) where: Base-Base interactions energy: -251.209 where: short stacking energy: -105.459 Base-Backbone interact. energy: -1.644 local terms energy: -119.399070 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 1.889 (S_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: 396 Temperature: 0.900000 Total energy: -617.074916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.074916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.351251 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -169.840 Base-Backbone interact. energy: -3.413 local terms energy: -180.255121 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -592.739735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.739735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.099622 (E_RNA) where: Base-Base interactions energy: -416.531 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.385 local terms energy: -176.183992 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -560.561785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.977857 (E_RNA) where: Base-Base interactions energy: -387.275 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.354 local terms energy: -173.348290 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -574.820437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.820437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.876812 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -163.867 Base-Backbone interact. energy: -1.714 local terms energy: -149.340010 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -33.074 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: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -526.580623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.580623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.885953 (E_RNA) where: Base-Base interactions energy: -361.090 where: short stacking energy: -152.455 Base-Backbone interact. energy: 0.535 local terms energy: -166.330355 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -509.501635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.501635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.300197 (E_RNA) where: Base-Base interactions energy: -362.708 where: short stacking energy: -140.252 Base-Backbone interact. energy: -0.005 local terms energy: -147.587501 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -28.831 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: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -491.467821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.467821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.743480 (E_RNA) where: Base-Base interactions energy: -349.608 where: short stacking energy: -127.162 Base-Backbone interact. energy: -0.098 local terms energy: -142.037834 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -465.321513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.321513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.830987 (E_RNA) where: Base-Base interactions energy: -328.845 where: short stacking energy: -138.536 Base-Backbone interact. energy: -0.289 local terms energy: -136.696938 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -29.672 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: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -391.121502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.121502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.969388 (E_RNA) where: Base-Base interactions energy: -274.052 where: short stacking energy: -119.783 Base-Backbone interact. energy: -1.141 local terms energy: -120.777190 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -383.771819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.771819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.879413 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -106.712 Base-Backbone interact. energy: -1.464 local terms energy: -123.214124 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -624.378739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.378739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.524125 (E_RNA) where: Base-Base interactions energy: -426.838 where: short stacking energy: -169.391 Base-Backbone interact. energy: -1.440 local terms energy: -196.246089 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -580.892928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.892928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.951595 (E_RNA) where: Base-Base interactions energy: -412.722 where: short stacking energy: -163.871 Base-Backbone interact. energy: 1.473 local terms energy: -169.703353 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -566.846257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.846257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.040342 (E_RNA) where: Base-Base interactions energy: -382.701 where: short stacking energy: -157.963 Base-Backbone interact. energy: -2.097 local terms energy: -182.242264 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -567.765491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.765491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.069135 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -152.924 Base-Backbone interact. energy: -1.104 local terms energy: -178.184042 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -531.671372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.671372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.939605 (E_RNA) where: Base-Base interactions energy: -381.698 where: short stacking energy: -162.241 Base-Backbone interact. energy: 0.098 local terms energy: -150.339148 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -37.673 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: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -519.442248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.442248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.553663 (E_RNA) where: Base-Base interactions energy: -354.283 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.076 local terms energy: -165.194208 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -40.196 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: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -489.494419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.494419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.905417 (E_RNA) where: Base-Base interactions energy: -332.749 where: short stacking energy: -135.661 Base-Backbone interact. energy: -2.574 local terms energy: -154.582460 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -456.877643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.877643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.126780 (E_RNA) where: Base-Base interactions energy: -317.083 where: short stacking energy: -128.864 Base-Backbone interact. energy: -1.725 local terms energy: -138.319290 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -25.316 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: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -390.665855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.665855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.781864 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.171 local terms energy: -132.850824 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -22.710 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: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -379.127744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.127744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.395993 (E_RNA) where: Base-Base interactions energy: -250.444 where: short stacking energy: -106.062 Base-Backbone interact. energy: 0.155 local terms energy: -129.106456 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -623.217452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.217452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.395671 (E_RNA) where: Base-Base interactions energy: -434.002 where: short stacking energy: -176.899 Base-Backbone interact. energy: -3.039 local terms energy: -186.355052 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -599.182112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.182112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.371589 (E_RNA) where: Base-Base interactions energy: -409.115 where: short stacking energy: -178.530 Base-Backbone interact. energy: -0.400 local terms energy: -189.857050 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -577.008749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.008749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.253723 (E_RNA) where: Base-Base interactions energy: -399.339 where: short stacking energy: -166.654 Base-Backbone interact. energy: 2.159 local terms energy: -180.073347 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -39.706 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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -574.935411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.935411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.263997 (E_RNA) where: Base-Base interactions energy: -390.749 where: short stacking energy: -159.926 Base-Backbone interact. energy: -1.152 local terms energy: -183.362264 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -536.168157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.168157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.461814 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -160.562 Base-Backbone interact. energy: 5.599 local terms energy: -158.806381 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -522.869432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.869432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.014812 (E_RNA) where: Base-Base interactions energy: -369.278 where: short stacking energy: -142.875 Base-Backbone interact. energy: 0.182 local terms energy: -153.918581 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -474.080653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.080653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.903226 (E_RNA) where: Base-Base interactions energy: -332.084 where: short stacking energy: -130.171 Base-Backbone interact. energy: -0.114 local terms energy: -142.705236 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -27.442 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: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -432.597584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.597584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.099782 (E_RNA) where: Base-Base interactions energy: -293.730 where: short stacking energy: -114.405 Base-Backbone interact. energy: -0.567 local terms energy: -138.802916 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -392.194398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.194398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.202914 (E_RNA) where: Base-Base interactions energy: -256.658 where: short stacking energy: -113.351 Base-Backbone interact. energy: -0.701 local terms energy: -137.843574 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -408.981768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.981768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.648750 (E_RNA) where: Base-Base interactions energy: -281.225 where: short stacking energy: -109.181 Base-Backbone interact. energy: -1.252 local terms energy: -127.171840 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -616.939121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.939121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.082220 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -173.092 Base-Backbone interact. energy: -2.834 local terms energy: -173.572285 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -586.926744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.926744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205176 (E_RNA) where: Base-Base interactions energy: -401.106 where: short stacking energy: -173.453 Base-Backbone interact. energy: 1.616 local terms energy: -187.714942 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -47.478 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: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -580.309775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.309775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.514522 (E_RNA) where: Base-Base interactions energy: -393.357 where: short stacking energy: -166.585 Base-Backbone interact. energy: 0.238 local terms energy: -187.395191 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -43.021 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -559.595759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.595759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.079048 (E_RNA) where: Base-Base interactions energy: -387.890 where: short stacking energy: -150.667 Base-Backbone interact. energy: 0.205 local terms energy: -172.394446 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -537.632276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.632276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.725768 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -157.792 Base-Backbone interact. energy: -1.806 local terms energy: -151.658296 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -522.241834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.241834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.459000 (E_RNA) where: Base-Base interactions energy: -377.961 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.202 local terms energy: -144.296170 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -492.369855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.369855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.686049 (E_RNA) where: Base-Base interactions energy: -338.112 where: short stacking energy: -129.776 Base-Backbone interact. energy: 0.545 local terms energy: -155.118992 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -425.718572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.718572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.017379 (E_RNA) where: Base-Base interactions energy: -284.231 where: short stacking energy: -116.710 Base-Backbone interact. energy: -1.116 local terms energy: -140.670593 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -28.445 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -392.882109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.882109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.155558 (E_RNA) where: Base-Base interactions energy: -271.287 where: short stacking energy: -102.379 Base-Backbone interact. energy: -1.221 local terms energy: -120.647507 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -16.200 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: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -413.977677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.977677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.373400 (E_RNA) where: Base-Base interactions energy: -281.560 where: short stacking energy: -113.138 Base-Backbone interact. energy: -1.106 local terms energy: -132.708185 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -616.249575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.249575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.442209 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -180.321 Base-Backbone interact. energy: -3.129 local terms energy: -173.056643 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -46.676 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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -584.375336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.375336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.725345 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -168.777 Base-Backbone interact. energy: -1.020 local terms energy: -183.516670 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -563.971091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.971091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.101005 (E_RNA) where: Base-Base interactions energy: -402.159 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.474 local terms energy: -161.468527 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -568.270602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.270602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.371487 (E_RNA) where: Base-Base interactions energy: -389.125 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.757 local terms energy: -178.489017 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -37.106 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: 400 Temperature: 1.100000 Total energy: -542.995132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.995132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.246907 (E_RNA) where: Base-Base interactions energy: -384.089 where: short stacking energy: -159.008 Base-Backbone interact. energy: -1.839 local terms energy: -157.317965 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -46.785 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -538.445996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.445996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.533453 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -151.675 Base-Backbone interact. energy: -1.734 local terms energy: -159.533983 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -34.144 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: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -482.646612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.646612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.821691 (E_RNA) where: Base-Base interactions energy: -343.067 where: short stacking energy: -139.257 Base-Backbone interact. energy: 4.228 local terms energy: -143.982513 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -26.905 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -432.211107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.211107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.428467 (E_RNA) where: Base-Base interactions energy: -276.329 where: short stacking energy: -131.178 Base-Backbone interact. energy: 1.504 local terms energy: -157.603955 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -422.138541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.138541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.124451 (E_RNA) where: Base-Base interactions energy: -281.611 where: short stacking energy: -131.299 Base-Backbone interact. energy: 1.326 local terms energy: -142.838885 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -375.593538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.593538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.862521 (E_RNA) where: Base-Base interactions energy: -256.650 where: short stacking energy: -104.979 Base-Backbone interact. energy: 9.052 local terms energy: -128.264014 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -604.499011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.499011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.932572 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -163.775 Base-Backbone interact. energy: -4.481 local terms energy: -183.203345 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -42.045 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -582.311691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.311691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.620864 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -157.979 Base-Backbone interact. energy: -1.763 local terms energy: -170.672949 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -587.944311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.944311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.493009 (E_RNA) where: Base-Base interactions energy: -412.831 where: short stacking energy: -178.082 Base-Backbone interact. energy: -1.163 local terms energy: -174.499198 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -48.023 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -534.440531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.440531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.807891 (E_RNA) where: Base-Base interactions energy: -372.523 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.420 local terms energy: -161.864624 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -38.047 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: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -555.595680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.595680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806805 (E_RNA) where: Base-Base interactions energy: -387.037 where: short stacking energy: -161.607 Base-Backbone interact. energy: -2.439 local terms energy: -166.330842 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -537.069577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.069577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.261418 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.074 local terms energy: -165.578882 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -477.699868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.699868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.915253 (E_RNA) where: Base-Base interactions energy: -326.785 where: short stacking energy: -129.678 Base-Backbone interact. energy: -0.622 local terms energy: -150.507503 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -455.083078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.083078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.820359 (E_RNA) where: Base-Base interactions energy: -309.825 where: short stacking energy: -139.753 Base-Backbone interact. energy: -0.634 local terms energy: -145.361756 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -407.809689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.809689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.985675 (E_RNA) where: Base-Base interactions energy: -283.735 where: short stacking energy: -103.384 Base-Backbone interact. energy: -0.207 local terms energy: -124.043985 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -20.260 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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -380.039579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.039579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.473540 (E_RNA) where: Base-Base interactions energy: -257.431 where: short stacking energy: -106.146 Base-Backbone interact. energy: -2.250 local terms energy: -120.792999 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -24.744 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: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -630.589764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.589764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.780157 (E_RNA) where: Base-Base interactions energy: -446.040 where: short stacking energy: -186.006 Base-Backbone interact. energy: -2.926 local terms energy: -181.814196 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -46.520 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: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -588.946300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.946300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.420162 (E_RNA) where: Base-Base interactions energy: -411.300 where: short stacking energy: -172.670 Base-Backbone interact. energy: 0.730 local terms energy: -178.850306 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -587.341341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.341341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.463128 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -171.160 Base-Backbone interact. energy: 1.423 local terms energy: -184.015263 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -43.838 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: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -542.331258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.331258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.414285 (E_RNA) where: Base-Base interactions energy: -376.754 where: short stacking energy: -148.413 Base-Backbone interact. energy: 0.677 local terms energy: -166.337474 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -539.425938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.425938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.656411 (E_RNA) where: Base-Base interactions energy: -368.225 where: short stacking energy: -151.547 Base-Backbone interact. energy: -1.427 local terms energy: -170.004283 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -41.477 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: 402 Temperature: 1.150000 Total energy: -515.785960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.785960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.290620 (E_RNA) where: Base-Base interactions energy: -350.992 where: short stacking energy: -159.573 Base-Backbone interact. energy: 0.792 local terms energy: -166.090130 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -40.486 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: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -494.434383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.434383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.129908 (E_RNA) where: Base-Base interactions energy: -350.023 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.649 local terms energy: -144.458667 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -426.721656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.721656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.095668 (E_RNA) where: Base-Base interactions energy: -284.484 where: short stacking energy: -118.438 Base-Backbone interact. energy: 1.487 local terms energy: -144.098593 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -395.841177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.841177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.044821 (E_RNA) where: Base-Base interactions energy: -268.905 where: short stacking energy: -105.876 Base-Backbone interact. energy: -2.157 local terms energy: -124.983254 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -394.228612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.228612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.784642 (E_RNA) where: Base-Base interactions energy: -273.331 where: short stacking energy: -105.246 Base-Backbone interact. energy: 0.165 local terms energy: -121.618783 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -14.925 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: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -618.719073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.719073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.879879 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -163.541 Base-Backbone interact. energy: -3.221 local terms energy: -184.735646 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -583.981725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.981725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.340378 (E_RNA) where: Base-Base interactions energy: -408.767 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.370 local terms energy: -175.203833 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -561.781850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.781850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.112404 (E_RNA) where: Base-Base interactions energy: -389.625 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.649 local terms energy: -171.838778 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -543.762730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.762730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.018377 (E_RNA) where: Base-Base interactions energy: -373.359 where: short stacking energy: -155.609 Base-Backbone interact. energy: 2.256 local terms energy: -172.915428 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -513.691336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.691336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.087621 (E_RNA) where: Base-Base interactions energy: -358.957 where: short stacking energy: -138.623 Base-Backbone interact. energy: -0.635 local terms energy: -154.496397 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -505.719292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.719292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.908723 (E_RNA) where: Base-Base interactions energy: -349.051 where: short stacking energy: -142.560 Base-Backbone interact. energy: 0.157 local terms energy: -157.015111 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -36.572 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: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -506.540506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.540506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.128025 (E_RNA) where: Base-Base interactions energy: -352.392 where: short stacking energy: -150.981 Base-Backbone interact. energy: 2.572 local terms energy: -157.307939 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -392.488495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.488495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.580454 (E_RNA) where: Base-Base interactions energy: -257.660 where: short stacking energy: -107.536 Base-Backbone interact. energy: -0.497 local terms energy: -134.423874 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -420.689806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.689806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.978843 (E_RNA) where: Base-Base interactions energy: -282.952 where: short stacking energy: -112.377 Base-Backbone interact. energy: -1.543 local terms energy: -136.483019 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -419.063128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.063128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.562800 (E_RNA) where: Base-Base interactions energy: -280.932 where: short stacking energy: -126.399 Base-Backbone interact. energy: -3.344 local terms energy: -135.286947 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -29.250 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: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -628.619311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.619311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.778518 (E_RNA) where: Base-Base interactions energy: -438.218 where: short stacking energy: -165.695 Base-Backbone interact. energy: -2.449 local terms energy: -188.111086 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -596.336435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.336435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.682454 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -175.673 Base-Backbone interact. energy: 0.275 local terms energy: -187.132264 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -46.534 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: 404 Temperature: 1.000000 Total energy: -566.603351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.603351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.630418 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.841 local terms energy: -164.135768 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -47.106 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: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -525.822837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.822837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.932098 (E_RNA) where: Base-Base interactions energy: -372.602 where: short stacking energy: -145.319 Base-Backbone interact. energy: -1.665 local terms energy: -151.664382 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -535.223965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.223965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.432140 (E_RNA) where: Base-Base interactions energy: -380.211 where: short stacking energy: -144.595 Base-Backbone interact. energy: -2.576 local terms energy: -152.645546 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -479.489069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.489069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.706009 (E_RNA) where: Base-Base interactions energy: -323.685 where: short stacking energy: -132.521 Base-Backbone interact. energy: -0.245 local terms energy: -155.776715 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -454.099628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.099628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.608255 (E_RNA) where: Base-Base interactions energy: -334.503 where: short stacking energy: -134.518 Base-Backbone interact. energy: -1.179 local terms energy: -118.926565 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -27.728 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: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -404.261226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.261226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.681414 (E_RNA) where: Base-Base interactions energy: -275.619 where: short stacking energy: -116.164 Base-Backbone interact. energy: -1.989 local terms energy: -127.073122 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -422.855442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.855442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.638860 (E_RNA) where: Base-Base interactions energy: -283.427 where: short stacking energy: -109.701 Base-Backbone interact. energy: -1.263 local terms energy: -138.949275 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -25.907 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: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -419.193111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.193111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.657221 (E_RNA) where: Base-Base interactions energy: -287.245 where: short stacking energy: -128.788 Base-Backbone interact. energy: -0.827 local terms energy: -131.585493 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -25.849 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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -624.564917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.564917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.624383 (E_RNA) where: Base-Base interactions energy: -452.079 where: short stacking energy: -174.727 Base-Backbone interact. energy: -0.721 local terms energy: -171.824057 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -43.058 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -607.022919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.022919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.191937 (E_RNA) where: Base-Base interactions energy: -421.559 where: short stacking energy: -173.041 Base-Backbone interact. energy: -0.528 local terms energy: -185.104763 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -45.041 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: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -565.124726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.124726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.340463 (E_RNA) where: Base-Base interactions energy: -378.768 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.421 local terms energy: -186.151609 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -543.422572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.422572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.547682 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -138.035 Base-Backbone interact. energy: -0.801 local terms energy: -163.129564 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -34.843 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: 405 Temperature: 1.100000 Total energy: -524.177877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.177877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.299968 (E_RNA) where: Base-Base interactions energy: -361.181 where: short stacking energy: -148.323 Base-Backbone interact. energy: -0.251 local terms energy: -162.867220 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -506.114864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.114864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.261408 (E_RNA) where: Base-Base interactions energy: -361.305 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.387 local terms energy: -144.569555 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -32.794 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: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -459.186712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.186712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.277920 (E_RNA) where: Base-Base interactions energy: -307.475 where: short stacking energy: -121.510 Base-Backbone interact. energy: 0.585 local terms energy: -152.388495 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -26.949 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: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -427.358691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.358691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.492712 (E_RNA) where: Base-Base interactions energy: -288.612 where: short stacking energy: -122.223 Base-Backbone interact. energy: -1.543 local terms energy: -137.337352 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -29.395 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: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -399.847939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.847939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.144417 (E_RNA) where: Base-Base interactions energy: -271.641 where: short stacking energy: -120.162 Base-Backbone interact. energy: -0.181 local terms energy: -128.323033 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -20.650 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: 405 Temperature: 1.350000 Total energy: -397.057387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.057387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.167636 (E_RNA) where: Base-Base interactions energy: -286.949 where: short stacking energy: -105.387 Base-Backbone interact. energy: -0.995 local terms energy: -109.223483 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -23.235 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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -604.889132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.889132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.999798 (E_RNA) where: Base-Base interactions energy: -414.528 where: short stacking energy: -174.924 Base-Backbone interact. energy: -0.290 local terms energy: -190.181601 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -45.742 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: 406 Temperature: 0.950000 Total energy: -594.405262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.405262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.657000 (E_RNA) where: Base-Base interactions energy: -424.957 where: short stacking energy: -167.638 Base-Backbone interact. energy: -1.993 local terms energy: -167.707468 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -573.651065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.651065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.666080 (E_RNA) where: Base-Base interactions energy: -409.828 where: short stacking energy: -173.377 Base-Backbone interact. energy: -1.245 local terms energy: -162.592720 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -559.780025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.780025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.959624 (E_RNA) where: Base-Base interactions energy: -385.988 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.949 local terms energy: -173.022401 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -521.232803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.232803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.427768 (E_RNA) where: Base-Base interactions energy: -363.221 where: short stacking energy: -140.640 Base-Backbone interact. energy: 0.513 local terms energy: -158.719724 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -39.181 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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -476.232937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.232937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.581218 (E_RNA) where: Base-Base interactions energy: -334.397 where: short stacking energy: -137.539 Base-Backbone interact. energy: -0.427 local terms energy: -141.757868 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -26.298 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: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -474.123237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.123237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.655063 (E_RNA) where: Base-Base interactions energy: -354.620 where: short stacking energy: -132.016 Base-Backbone interact. energy: -0.141 local terms energy: -119.894031 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -28.959 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: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -436.679984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.679984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.095558 (E_RNA) where: Base-Base interactions energy: -305.934 where: short stacking energy: -118.624 Base-Backbone interact. energy: -0.960 local terms energy: -130.201862 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -25.118 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: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -473.043862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.043862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.400366 (E_RNA) where: Base-Base interactions energy: -316.491 where: short stacking energy: -127.189 Base-Backbone interact. energy: -1.080 local terms energy: -155.829486 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -34.299 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: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -385.365465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.365465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.387219 (E_RNA) where: Base-Base interactions energy: -262.767 where: short stacking energy: -95.864 Base-Backbone interact. energy: 2.184 local terms energy: -124.804305 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -22.196 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: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -602.684355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739191 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -176.580 Base-Backbone interact. energy: -0.828 local terms energy: -190.207112 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -608.586483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.586483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.977159 (E_RNA) where: Base-Base interactions energy: -425.289 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.641 local terms energy: -183.046705 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -44.284 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: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -581.413885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.413885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758313 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -174.409 Base-Backbone interact. energy: 1.365 local terms energy: -161.219926 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -42.012 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -539.172779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.172779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.297740 (E_RNA) where: Base-Base interactions energy: -383.425 where: short stacking energy: -151.632 Base-Backbone interact. energy: 0.931 local terms energy: -156.804488 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -526.105754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.105754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.226521 (E_RNA) where: Base-Base interactions energy: -360.117 where: short stacking energy: -138.694 Base-Backbone interact. energy: -2.625 local terms energy: -163.484236 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -522.394564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.394564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.641942 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -148.173 Base-Backbone interact. energy: -1.447 local terms energy: -148.333393 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -468.950064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.950064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.101361 (E_RNA) where: Base-Base interactions energy: -320.599 where: short stacking energy: -129.851 Base-Backbone interact. energy: 0.662 local terms energy: -149.164415 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -426.801009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.801009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.297324 (E_RNA) where: Base-Base interactions energy: -282.366 where: short stacking energy: -118.375 Base-Backbone interact. energy: -1.252 local terms energy: -143.678544 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -435.509263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.509263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.652950 (E_RNA) where: Base-Base interactions energy: -310.868 where: short stacking energy: -123.436 Base-Backbone interact. energy: -0.776 local terms energy: -124.008718 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -387.695691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.695691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.775021 (E_RNA) where: Base-Base interactions energy: -262.809 where: short stacking energy: -103.282 Base-Backbone interact. energy: 2.378 local terms energy: -127.344791 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -623.616423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.616423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.691903 (E_RNA) where: Base-Base interactions energy: -444.390 where: short stacking energy: -169.032 Base-Backbone interact. energy: -4.048 local terms energy: -175.253816 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -585.919857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.128023 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -176.269 Base-Backbone interact. energy: 1.190 local terms energy: -176.025063 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -44.864 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: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -589.913992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.913992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168281 (E_RNA) where: Base-Base interactions energy: -410.677 where: short stacking energy: -168.891 Base-Backbone interact. energy: 0.247 local terms energy: -179.738978 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -45.008 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -532.377600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.377600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.561149 (E_RNA) where: Base-Base interactions energy: -361.166 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.847 local terms energy: -170.548756 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -533.652753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.652753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.933632 (E_RNA) where: Base-Base interactions energy: -358.261 where: short stacking energy: -161.417 Base-Backbone interact. energy: 2.797 local terms energy: -178.469859 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -43.253 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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -509.557747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.557747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.563254 (E_RNA) where: Base-Base interactions energy: -358.386 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.754 local terms energy: -150.422625 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -446.947715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.947715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.081954 (E_RNA) where: Base-Base interactions energy: -299.664 where: short stacking energy: -137.823 Base-Backbone interact. energy: 0.079 local terms energy: -147.496921 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -448.552040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.552040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.908818 (E_RNA) where: Base-Base interactions energy: -298.600 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.662 local terms energy: -149.647057 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -441.592790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.592790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923052 (E_RNA) where: Base-Base interactions energy: -321.789 where: short stacking energy: -130.159 Base-Backbone interact. energy: -0.975 local terms energy: -119.159237 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -26.858 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: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -397.810759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.810759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.082141 (E_RNA) where: Base-Base interactions energy: -270.491 where: short stacking energy: -105.600 Base-Backbone interact. energy: -0.774 local terms energy: -126.817779 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -24.563 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: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -619.080551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.080551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.257638 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -177.594 Base-Backbone interact. energy: -3.988 local terms energy: -186.223682 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -579.415309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.415309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.545308 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.861 local terms energy: -176.038894 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -566.911674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.911674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.042320 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.023 local terms energy: -160.016596 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -527.886461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.886461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.981425 (E_RNA) where: Base-Base interactions energy: -357.359 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.755 local terms energy: -169.867170 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -524.254178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.254178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.696050 (E_RNA) where: Base-Base interactions energy: -362.525 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.615 local terms energy: -161.556481 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -494.128290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.128290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.308178 (E_RNA) where: Base-Base interactions energy: -326.605 where: short stacking energy: -133.417 Base-Backbone interact. energy: -0.905 local terms energy: -166.798436 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -33.988 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: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -424.371948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.371948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.547133 (E_RNA) where: Base-Base interactions energy: -270.739 where: short stacking energy: -119.555 Base-Backbone interact. energy: -0.228 local terms energy: -153.579893 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -27.780 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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -465.097525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.097525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.396857 (E_RNA) where: Base-Base interactions energy: -322.336 where: short stacking energy: -125.569 Base-Backbone interact. energy: -1.000 local terms energy: -142.060807 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -467.409803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.409803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.472696 (E_RNA) where: Base-Base interactions energy: -326.570 where: short stacking energy: -123.262 Base-Backbone interact. energy: 0.431 local terms energy: -142.333342 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 1.063 (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: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -384.523261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.523261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.731868 (E_RNA) where: Base-Base interactions energy: -254.059 where: short stacking energy: -106.562 Base-Backbone interact. energy: 0.101 local terms energy: -130.773788 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -631.007172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.007172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.195272 (E_RNA) where: Base-Base interactions energy: -444.227 where: short stacking energy: -158.873 Base-Backbone interact. energy: -1.915 local terms energy: -185.053198 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -42.871 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -566.579105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.579105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.154446 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.850 local terms energy: -174.437499 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -36.262 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: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -535.909742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.909742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.031382 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -143.825 Base-Backbone interact. energy: -0.497 local terms energy: -158.073461 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -38.167 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: 410 Temperature: 1.050000 Total energy: -566.572761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.572761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.647092 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -159.028 Base-Backbone interact. energy: -1.283 local terms energy: -170.363797 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -529.270885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.270885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.300233 (E_RNA) where: Base-Base interactions energy: -373.208 where: short stacking energy: -151.579 Base-Backbone interact. energy: 1.475 local terms energy: -157.567615 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -507.388141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.388141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.758694 (E_RNA) where: Base-Base interactions energy: -352.103 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.782 local terms energy: -154.873228 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -477.509827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.509827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.592202 (E_RNA) where: Base-Base interactions energy: -335.963 where: short stacking energy: -133.200 Base-Backbone interact. energy: -0.484 local terms energy: -142.145396 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -34.101 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: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -425.611041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.611041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.833398 (E_RNA) where: Base-Base interactions energy: -281.171 where: short stacking energy: -124.102 Base-Backbone interact. energy: -0.917 local terms energy: -143.745213 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -421.343032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.343032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.411097 (E_RNA) where: Base-Base interactions energy: -293.478 where: short stacking energy: -130.360 Base-Backbone interact. energy: -0.456 local terms energy: -127.476784 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -29.259 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: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -456.426529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.426529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.841355 (E_RNA) where: Base-Base interactions energy: -312.530 where: short stacking energy: -122.712 Base-Backbone interact. energy: 1.081 local terms energy: -145.392240 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -613.829921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.829921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.008214 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -156.658 Base-Backbone interact. energy: -2.761 local terms energy: -184.188676 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -570.242595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.242595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.400135 (E_RNA) where: Base-Base interactions energy: -399.860 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.218 local terms energy: -170.321981 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -43.825 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -561.081913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.081913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125884 (E_RNA) where: Base-Base interactions energy: -387.669 where: short stacking energy: -144.234 Base-Backbone interact. energy: -1.465 local terms energy: -171.991871 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -546.365695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.365695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.706974 (E_RNA) where: Base-Base interactions energy: -381.825 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.247 local terms energy: -164.634836 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -39.475 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: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -530.564376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.564376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.780554 (E_RNA) where: Base-Base interactions energy: -365.006 where: short stacking energy: -144.956 Base-Backbone interact. energy: -1.025 local terms energy: -164.749565 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -34.820 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: 411 Temperature: 1.150000 Total energy: -464.142279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.142279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.477970 (E_RNA) where: Base-Base interactions energy: -316.281 where: short stacking energy: -129.527 Base-Backbone interact. energy: -0.327 local terms energy: -147.869952 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -33.254 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: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -443.694080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.694080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.017435 (E_RNA) where: Base-Base interactions energy: -286.319 where: short stacking energy: -115.743 Base-Backbone interact. energy: 0.757 local terms energy: -158.455447 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -433.130130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.130130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.534271 (E_RNA) where: Base-Base interactions energy: -275.816 where: short stacking energy: -112.157 Base-Backbone interact. energy: 2.602 local terms energy: -160.320943 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -404.024182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.024182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.114872 (E_RNA) where: Base-Base interactions energy: -268.915 where: short stacking energy: -110.351 Base-Backbone interact. energy: 4.773 local terms energy: -139.972025 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -413.723606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.723606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.837619 (E_RNA) where: Base-Base interactions energy: -269.057 where: short stacking energy: -108.673 Base-Backbone interact. energy: 3.059 local terms energy: -147.839063 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -23.106 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: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -628.738967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.738967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.214505 (E_RNA) where: Base-Base interactions energy: -440.424 where: short stacking energy: -182.621 Base-Backbone interact. energy: -1.144 local terms energy: -187.646956 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.652 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: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -570.987206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.987206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.233976 (E_RNA) where: Base-Base interactions energy: -385.866 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.789 local terms energy: -184.579355 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -561.611875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.611875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.847374 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.883 local terms energy: -160.977705 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -35.586 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: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -538.195633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.195633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.232670 (E_RNA) where: Base-Base interactions energy: -365.995 where: short stacking energy: -153.695 Base-Backbone interact. energy: 1.882 local terms energy: -174.120167 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -37.424 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: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -540.484756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.484756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.778194 (E_RNA) where: Base-Base interactions energy: -375.533 where: short stacking energy: -144.708 Base-Backbone interact. energy: -1.426 local terms energy: -163.819392 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -42.357 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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -503.593977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.593977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.001519 (E_RNA) where: Base-Base interactions energy: -350.776 where: short stacking energy: -145.751 Base-Backbone interact. energy: -0.471 local terms energy: -152.754253 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -427.224666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.224666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.270344 (E_RNA) where: Base-Base interactions energy: -282.708 where: short stacking energy: -119.396 Base-Backbone interact. energy: -0.896 local terms energy: -143.665918 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -457.313899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.313899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.519720 (E_RNA) where: Base-Base interactions energy: -306.104 where: short stacking energy: -134.776 Base-Backbone interact. energy: -0.337 local terms energy: -151.078367 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -28.577 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: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -456.934347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.934347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.091002 (E_RNA) where: Base-Base interactions energy: -313.209 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.628 local terms energy: -143.254277 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -38.653 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: 412 Temperature: 1.350000 Total energy: -399.705949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.705949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.284450 (E_RNA) where: Base-Base interactions energy: -277.153 where: short stacking energy: -123.059 Base-Backbone interact. energy: 0.070 local terms energy: -123.201098 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -635.047151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.047151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.470145 (E_RNA) where: Base-Base interactions energy: -441.926 where: short stacking energy: -173.915 Base-Backbone interact. energy: -1.653 local terms energy: -191.890663 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -565.109225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.109225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.250815 (E_RNA) where: Base-Base interactions energy: -394.394 where: short stacking energy: -156.163 Base-Backbone interact. energy: 1.405 local terms energy: -172.261821 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -551.897982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.897982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.369672 (E_RNA) where: Base-Base interactions energy: -383.948 where: short stacking energy: -141.255 Base-Backbone interact. energy: -1.518 local terms energy: -166.904295 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -38.185 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: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -537.705628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.705628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.157597 (E_RNA) where: Base-Base interactions energy: -365.583 where: short stacking energy: -145.333 Base-Backbone interact. energy: -2.353 local terms energy: -170.221981 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -521.292537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.292537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.363959 (E_RNA) where: Base-Base interactions energy: -356.414 where: short stacking energy: -149.287 Base-Backbone interact. energy: 0.965 local terms energy: -165.914391 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -37.743 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: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -500.303671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.303671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.053691 (E_RNA) where: Base-Base interactions energy: -355.407 where: short stacking energy: -140.478 Base-Backbone interact. energy: -2.473 local terms energy: -143.173407 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -32.408 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: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -455.416622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.416622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.562411 (E_RNA) where: Base-Base interactions energy: -325.386 where: short stacking energy: -116.112 Base-Backbone interact. energy: -1.146 local terms energy: -129.030182 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -479.036750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.036750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.466979 (E_RNA) where: Base-Base interactions energy: -330.396 where: short stacking energy: -126.154 Base-Backbone interact. energy: -0.663 local terms energy: -148.407387 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -414.287716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.287716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.489677 (E_RNA) where: Base-Base interactions energy: -275.875 where: short stacking energy: -100.848 Base-Backbone interact. energy: -1.240 local terms energy: -137.374499 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -28.306 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: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -416.881159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.881159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.538294 (E_RNA) where: Base-Base interactions energy: -275.331 where: short stacking energy: -113.585 Base-Backbone interact. energy: -0.509 local terms energy: -141.698088 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -24.105 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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -621.757172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.757172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.093560 (E_RNA) where: Base-Base interactions energy: -437.233 where: short stacking energy: -175.066 Base-Backbone interact. energy: -2.058 local terms energy: -182.802508 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -570.250010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.250010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.280782 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -162.126 Base-Backbone interact. energy: 0.784 local terms energy: -176.481087 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -41.830 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: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -549.985605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.985605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.034298 (E_RNA) where: Base-Base interactions energy: -372.278 where: short stacking energy: -145.833 Base-Backbone interact. energy: -1.449 local terms energy: -176.307298 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -545.707130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.707130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.308373 (E_RNA) where: Base-Base interactions energy: -377.547 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.816 local terms energy: -167.944949 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -41.377 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: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -532.397008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.397008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.723977 (E_RNA) where: Base-Base interactions energy: -357.106 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.268 local terms energy: -175.349815 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -41.118 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: 414 Temperature: 1.150000 Total energy: -524.471380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.471380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.850242 (E_RNA) where: Base-Base interactions energy: -361.184 where: short stacking energy: -130.100 Base-Backbone interact. energy: -0.399 local terms energy: -163.267017 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -493.348837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.348837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.659259 (E_RNA) where: Base-Base interactions energy: -341.046 where: short stacking energy: -131.878 Base-Backbone interact. energy: 3.084 local terms energy: -155.696870 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -433.984275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.984275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.584137 (E_RNA) where: Base-Base interactions energy: -292.777 where: short stacking energy: -129.396 Base-Backbone interact. energy: -1.049 local terms energy: -140.757868 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -24.964 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -414.733855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.733855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.784694 (E_RNA) where: Base-Base interactions energy: -295.253 where: short stacking energy: -124.177 Base-Backbone interact. energy: 2.368 local terms energy: -121.898948 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -23.230 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -396.288427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.288427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.856659 (E_RNA) where: Base-Base interactions energy: -264.025 where: short stacking energy: -110.316 Base-Backbone interact. energy: -3.598 local terms energy: -129.234135 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -625.732066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.732066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.133580 (E_RNA) where: Base-Base interactions energy: -452.625 where: short stacking energy: -176.521 Base-Backbone interact. energy: -3.295 local terms energy: -170.213397 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -564.176623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.176623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.471208 (E_RNA) where: Base-Base interactions energy: -386.286 where: short stacking energy: -152.580 Base-Backbone interact. energy: 3.122 local terms energy: -181.307060 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -565.956923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.956923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.019939 (E_RNA) where: Base-Base interactions energy: -400.911 where: short stacking energy: -175.594 Base-Backbone interact. energy: -2.241 local terms energy: -162.867813 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -44.541 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: 415 Temperature: 1.050000 Total energy: -554.466502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.466502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.754799 (E_RNA) where: Base-Base interactions energy: -388.791 where: short stacking energy: -165.298 Base-Backbone interact. energy: 0.024 local terms energy: -165.987164 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -513.646631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.646631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.915330 (E_RNA) where: Base-Base interactions energy: -346.074 where: short stacking energy: -145.574 Base-Backbone interact. energy: 1.189 local terms energy: -169.029883 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -494.279240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.279240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.695003 (E_RNA) where: Base-Base interactions energy: -340.187 where: short stacking energy: -138.587 Base-Backbone interact. energy: -2.121 local terms energy: -152.386725 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -472.237630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.237630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.354582 (E_RNA) where: Base-Base interactions energy: -331.648 where: short stacking energy: -134.543 Base-Backbone interact. energy: -0.684 local terms energy: -140.022887 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -435.786881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.786881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.192520 (E_RNA) where: Base-Base interactions energy: -303.445 where: short stacking energy: -125.303 Base-Backbone interact. energy: 6.993 local terms energy: -139.741114 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -423.279151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.279151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.870384 (E_RNA) where: Base-Base interactions energy: -282.295 where: short stacking energy: -117.045 Base-Backbone interact. energy: -0.479 local terms energy: -141.096674 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -34.099 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -382.895311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.895311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.258550 (E_RNA) where: Base-Base interactions energy: -245.777 where: short stacking energy: -97.618 Base-Backbone interact. energy: -0.723 local terms energy: -136.758399 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -19.984 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -630.941452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.941452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.105076 (E_RNA) where: Base-Base interactions energy: -443.242 where: short stacking energy: -179.220 Base-Backbone interact. energy: -2.850 local terms energy: -185.012284 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -577.446086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.626795 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -166.324 Base-Backbone interact. energy: -1.245 local terms energy: -170.242533 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -557.851818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.851818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.221032 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -157.585 Base-Backbone interact. energy: 0.425 local terms energy: -158.173973 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -563.094807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.094807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.364636 (E_RNA) where: Base-Base interactions energy: -388.983 where: short stacking energy: -172.915 Base-Backbone interact. energy: 0.740 local terms energy: -175.121444 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -522.769522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.769522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.943816 (E_RNA) where: Base-Base interactions energy: -369.750 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.578 local terms energy: -152.615747 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -38.332 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: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -487.963733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.963733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.312991 (E_RNA) where: Base-Base interactions energy: -332.765 where: short stacking energy: -132.922 Base-Backbone interact. energy: -0.422 local terms energy: -155.125538 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -28.796 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -490.162484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.162484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.205550 (E_RNA) where: Base-Base interactions energy: -329.364 where: short stacking energy: -128.148 Base-Backbone interact. energy: -1.703 local terms energy: -159.138058 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -439.571391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.571391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.003023 (E_RNA) where: Base-Base interactions energy: -302.662 where: short stacking energy: -117.854 Base-Backbone interact. energy: -1.248 local terms energy: -136.092328 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -391.989503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.989503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.588211 (E_RNA) where: Base-Base interactions energy: -267.871 where: short stacking energy: -102.559 Base-Backbone interact. energy: -0.109 local terms energy: -124.607841 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -385.152178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.152178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.681870 (E_RNA) where: Base-Base interactions energy: -255.012 where: short stacking energy: -104.553 Base-Backbone interact. energy: 0.940 local terms energy: -131.610196 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -632.258738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.258738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.558396 (E_RNA) where: Base-Base interactions energy: -446.648 where: short stacking energy: -171.076 Base-Backbone interact. energy: -1.286 local terms energy: -184.624233 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -577.313139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.313139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.553062 (E_RNA) where: Base-Base interactions energy: -391.632 where: short stacking energy: -160.070 Base-Backbone interact. energy: -1.111 local terms energy: -184.809690 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -42.980 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: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -541.436200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.436200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.475445 (E_RNA) where: Base-Base interactions energy: -388.046 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.699 local terms energy: -152.730253 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -572.954478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.954478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.108864 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -163.215 Base-Backbone interact. energy: 2.216 local terms energy: -171.750669 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -510.602358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.602358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.217052 (E_RNA) where: Base-Base interactions energy: -357.173 where: short stacking energy: -149.503 Base-Backbone interact. energy: 1.399 local terms energy: -155.443752 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -465.835035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.835035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.038783 (E_RNA) where: Base-Base interactions energy: -326.518 where: short stacking energy: -123.859 Base-Backbone interact. energy: -1.032 local terms energy: -138.488768 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -484.699126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.699126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.091550 (E_RNA) where: Base-Base interactions energy: -330.550 where: short stacking energy: -137.161 Base-Backbone interact. energy: -0.588 local terms energy: -153.954111 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -37.025 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: 417 Temperature: 1.250000 Total energy: -428.944044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.944044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.382664 (E_RNA) where: Base-Base interactions energy: -299.884 where: short stacking energy: -128.860 Base-Backbone interact. energy: -0.562 local terms energy: -128.937196 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -391.899277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.899277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.509931 (E_RNA) where: Base-Base interactions energy: -250.750 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.970 local terms energy: -140.790156 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -392.381450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.381450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.970558 (E_RNA) where: Base-Base interactions energy: -276.844 where: short stacking energy: -126.282 Base-Backbone interact. energy: -0.382 local terms energy: -115.744681 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -21.929 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: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -620.724447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.724447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.026031 (E_RNA) where: Base-Base interactions energy: -440.913 where: short stacking energy: -166.868 Base-Backbone interact. energy: 0.250 local terms energy: -180.362383 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -554.752448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.752448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.413825 (E_RNA) where: Base-Base interactions energy: -386.057 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.484 local terms energy: -168.872437 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -32.274 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: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -549.276858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.276858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.664498 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.855 local terms energy: -161.470728 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -559.843641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.843641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.303167 (E_RNA) where: Base-Base interactions energy: -379.604 where: short stacking energy: -161.435 Base-Backbone interact. energy: -2.072 local terms energy: -178.626970 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -478.408219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.408219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.628020 (E_RNA) where: Base-Base interactions energy: -331.488 where: short stacking energy: -136.613 Base-Backbone interact. energy: 1.365 local terms energy: -148.505096 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -19.984 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -497.597612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.597612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.755432 (E_RNA) where: Base-Base interactions energy: -334.320 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.881 local terms energy: -162.554498 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -32.426 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: 418 Temperature: 1.200000 Total energy: -456.260987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.260987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.686779 (E_RNA) where: Base-Base interactions energy: -317.384 where: short stacking energy: -134.995 Base-Backbone interact. energy: 1.209 local terms energy: -140.511358 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -470.672420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.672420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.693623 (E_RNA) where: Base-Base interactions energy: -325.923 where: short stacking energy: -123.492 Base-Backbone interact. energy: -0.532 local terms energy: -144.238869 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -439.272169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.272169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.504779 (E_RNA) where: Base-Base interactions energy: -308.185 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.300 local terms energy: -131.019747 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -397.151576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.151576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.573525 (E_RNA) where: Base-Base interactions energy: -256.057 where: short stacking energy: -108.891 Base-Backbone interact. energy: -1.204 local terms energy: -140.311914 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -617.445945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.445945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.951907 (E_RNA) where: Base-Base interactions energy: -436.784 where: short stacking energy: -166.049 Base-Backbone interact. energy: -2.186 local terms energy: -178.981548 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -45.441 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: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -561.033866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.033866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.139878 (E_RNA) where: Base-Base interactions energy: -393.196 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.325 local terms energy: -167.618869 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -560.610098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.709930 (E_RNA) where: Base-Base interactions energy: -385.617 where: short stacking energy: -154.330 Base-Backbone interact. energy: 1.035 local terms energy: -176.127476 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -38.321 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -563.061826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.061826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.449084 (E_RNA) where: Base-Base interactions energy: -390.961 where: short stacking energy: -158.499 Base-Backbone interact. energy: -1.606 local terms energy: -170.882091 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -488.751080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.751080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.973411 (E_RNA) where: Base-Base interactions energy: -320.202 where: short stacking energy: -129.838 Base-Backbone interact. energy: -1.181 local terms energy: -167.590166 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -518.250270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.250270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.707250 (E_RNA) where: Base-Base interactions energy: -361.924 where: short stacking energy: -137.135 Base-Backbone interact. energy: 1.684 local terms energy: -158.467154 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -450.620001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.620001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.276492 (E_RNA) where: Base-Base interactions energy: -296.541 where: short stacking energy: -126.030 Base-Backbone interact. energy: 0.233 local terms energy: -154.968663 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -469.323022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.323022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.752719 (E_RNA) where: Base-Base interactions energy: -325.282 where: short stacking energy: -130.228 Base-Backbone interact. energy: -0.440 local terms energy: -144.030555 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -418.225085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.225085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.448739 (E_RNA) where: Base-Base interactions energy: -278.062 where: short stacking energy: -114.401 Base-Backbone interact. energy: -0.801 local terms energy: -139.585557 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -28.189 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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -405.365033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.365033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.435731 (E_RNA) where: Base-Base interactions energy: -267.731 where: short stacking energy: -116.167 Base-Backbone interact. energy: 0.281 local terms energy: -137.985753 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -582.381725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540861 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -171.125 Base-Backbone interact. energy: 0.540 local terms energy: -182.245007 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -604.882770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.882770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.334012 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -168.684 Base-Backbone interact. energy: -3.499 local terms energy: -174.198175 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -574.072429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.072429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.155354 (E_RNA) where: Base-Base interactions energy: -396.972 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.414 local terms energy: -176.769095 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -41.534 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -545.861238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.861238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.609634 (E_RNA) where: Base-Base interactions energy: -389.420 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.237 local terms energy: -156.952563 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -35.620 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: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -521.551023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.551023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.657056 (E_RNA) where: Base-Base interactions energy: -357.151 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.391 local terms energy: -164.114568 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -30.523 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -460.189008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.189008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.386859 (E_RNA) where: Base-Base interactions energy: -312.945 where: short stacking energy: -136.543 Base-Backbone interact. energy: 0.774 local terms energy: -148.215944 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -460.604484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.604484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.108581 (E_RNA) where: Base-Base interactions energy: -322.098 where: short stacking energy: -127.185 Base-Backbone interact. energy: -1.033 local terms energy: -137.977420 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -443.389815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.389815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.750434 (E_RNA) where: Base-Base interactions energy: -302.311 where: short stacking energy: -127.415 Base-Backbone interact. energy: -0.497 local terms energy: -140.942416 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -22.928 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: 420 Temperature: 1.300000 Total energy: -395.959641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.959641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.329466 (E_RNA) where: Base-Base interactions energy: -247.282 where: short stacking energy: -100.730 Base-Backbone interact. energy: -1.749 local terms energy: -148.298303 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -389.960312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.960312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.316322 (E_RNA) where: Base-Base interactions energy: -260.010 where: short stacking energy: -103.107 Base-Backbone interact. energy: -0.103 local terms energy: -130.203855 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -585.790837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.790837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035118 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.692 local terms energy: -189.119483 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -39.674 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: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -600.525132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.833374 (E_RNA) where: Base-Base interactions energy: -421.580 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.753 local terms energy: -178.500171 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -562.555142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.555142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.754203 (E_RNA) where: Base-Base interactions energy: -390.567 where: short stacking energy: -154.309 Base-Backbone interact. energy: -3.359 local terms energy: -168.828677 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -545.268943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.268943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.435139 (E_RNA) where: Base-Base interactions energy: -375.302 where: short stacking energy: -144.799 Base-Backbone interact. energy: -0.792 local terms energy: -169.341853 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -523.034217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.034217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.250991 (E_RNA) where: Base-Base interactions energy: -363.697 where: short stacking energy: -157.564 Base-Backbone interact. energy: 0.227 local terms energy: -159.781064 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -41.443 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -493.174473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.174473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.414850 (E_RNA) where: Base-Base interactions energy: -332.030 where: short stacking energy: -136.047 Base-Backbone interact. energy: 0.834 local terms energy: -162.219289 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -32.310 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -458.826221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.826221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.410520 (E_RNA) where: Base-Base interactions energy: -314.265 where: short stacking energy: -131.719 Base-Backbone interact. energy: 1.969 local terms energy: -147.114895 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -24.481 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: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -426.066933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.066933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.401521 (E_RNA) where: Base-Base interactions energy: -278.362 where: short stacking energy: -114.979 Base-Backbone interact. energy: -1.248 local terms energy: -146.792091 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -415.141736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.141736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.614410 (E_RNA) where: Base-Base interactions energy: -287.389 where: short stacking energy: -116.935 Base-Backbone interact. energy: 2.855 local terms energy: -131.081115 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -385.769457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.769457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.335726 (E_RNA) where: Base-Base interactions energy: -258.353 where: short stacking energy: -103.204 Base-Backbone interact. energy: -0.645 local terms energy: -127.337543 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -601.740416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.740416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.755175 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -183.866 Base-Backbone interact. energy: -0.054 local terms energy: -185.445364 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -605.776700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.776700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.985444 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -160.544 Base-Backbone interact. energy: -1.539 local terms energy: -179.838369 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -566.048849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.048849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.265273 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -153.910 Base-Backbone interact. energy: -0.980 local terms energy: -183.504176 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -549.405618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.405618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698681 (E_RNA) where: Base-Base interactions energy: -390.426 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.143 local terms energy: -159.130165 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -511.091167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.091167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.206755 (E_RNA) where: Base-Base interactions energy: -349.092 where: short stacking energy: -140.610 Base-Backbone interact. energy: -1.461 local terms energy: -160.653530 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -36.371 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: 422 Temperature: 1.150000 Total energy: -505.170727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.170727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.473429 (E_RNA) where: Base-Base interactions energy: -359.607 where: short stacking energy: -158.772 Base-Backbone interact. energy: 1.086 local terms energy: -146.953136 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -456.263928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.263928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.483443 (E_RNA) where: Base-Base interactions energy: -330.356 where: short stacking energy: -141.052 Base-Backbone interact. energy: 0.679 local terms energy: -126.806222 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -412.683416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.683416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.977138 (E_RNA) where: Base-Base interactions energy: -284.890 where: short stacking energy: -113.539 Base-Backbone interact. energy: -1.213 local terms energy: -126.874589 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -24.511 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: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -404.720264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.720264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.193433 (E_RNA) where: Base-Base interactions energy: -268.934 where: short stacking energy: -119.523 Base-Backbone interact. energy: -0.491 local terms energy: -135.767859 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -390.873314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.873314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.604434 (E_RNA) where: Base-Base interactions energy: -254.636 where: short stacking energy: -106.018 Base-Backbone interact. energy: 0.813 local terms energy: -137.781628 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -16.645 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -599.107455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.107455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.285137 (E_RNA) where: Base-Base interactions energy: -406.469 where: short stacking energy: -170.231 Base-Backbone interact. energy: 0.132 local terms energy: -192.947936 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -43.699 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: -611.134239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.134239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.206456 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -162.905 Base-Backbone interact. energy: -2.845 local terms energy: -180.651486 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -44.511 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: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -554.583287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.583287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.924569 (E_RNA) where: Base-Base interactions energy: -384.975 where: short stacking energy: -157.323 Base-Backbone interact. energy: -1.163 local terms energy: -168.787144 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -39.291 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -536.572952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.572952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.968540 (E_RNA) where: Base-Base interactions energy: -378.431 where: short stacking energy: -161.417 Base-Backbone interact. energy: 4.549 local terms energy: -163.086393 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -519.991599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.991599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.429906 (E_RNA) where: Base-Base interactions energy: -358.107 where: short stacking energy: -154.226 Base-Backbone interact. energy: 8.113 local terms energy: -170.435969 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -32.728 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: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -511.803766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.803766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.039419 (E_RNA) where: Base-Base interactions energy: -360.314 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.878 local terms energy: -150.847822 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -437.918862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.918862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.506690 (E_RNA) where: Base-Base interactions energy: -289.648 where: short stacking energy: -130.117 Base-Backbone interact. energy: -2.167 local terms energy: -146.692618 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -436.940584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.940584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.626873 (E_RNA) where: Base-Base interactions energy: -290.722 where: short stacking energy: -109.183 Base-Backbone interact. energy: -2.601 local terms energy: -144.304655 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -425.001774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.001774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.046296 (E_RNA) where: Base-Base interactions energy: -296.942 where: short stacking energy: -126.001 Base-Backbone interact. energy: -0.584 local terms energy: -127.519797 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -21.904 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: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -380.200912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.200912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.927680 (E_RNA) where: Base-Base interactions energy: -261.412 where: short stacking energy: -111.846 Base-Backbone interact. energy: -0.641 local terms energy: -118.874426 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -624.583052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.583052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.865337 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -164.582 Base-Backbone interact. energy: -3.240 local terms energy: -192.505800 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -42.169 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: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -590.387951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.387951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.432218 (E_RNA) where: Base-Base interactions energy: -413.912 where: short stacking energy: -177.157 Base-Backbone interact. energy: -0.281 local terms energy: -176.238782 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -555.618721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.618721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.450891 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -167.402 Base-Backbone interact. energy: -1.063 local terms energy: -159.289468 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -536.046548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.046548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.329783 (E_RNA) where: Base-Base interactions energy: -377.992 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.543 local terms energy: -157.795444 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -521.171739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.171739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.426309 (E_RNA) where: Base-Base interactions energy: -367.566 where: short stacking energy: -151.981 Base-Backbone interact. energy: 0.289 local terms energy: -154.149702 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -37.613 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: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -514.993193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.993193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.388676 (E_RNA) where: Base-Base interactions energy: -359.948 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.306 local terms energy: -155.135110 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -475.917656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.917656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.957643 (E_RNA) where: Base-Base interactions energy: -315.077 where: short stacking energy: -123.939 Base-Backbone interact. energy: 1.458 local terms energy: -162.338575 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -33.082 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: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -422.843792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.843792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.260847 (E_RNA) where: Base-Base interactions energy: -275.147 where: short stacking energy: -114.843 Base-Backbone interact. energy: 0.197 local terms energy: -148.310814 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -27.532 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: 424 Temperature: 1.300000 Total energy: -421.106738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.106738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.863633 (E_RNA) where: Base-Base interactions energy: -276.862 where: short stacking energy: -122.213 Base-Backbone interact. energy: -1.108 local terms energy: -143.893228 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -389.154643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.154643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.532191 (E_RNA) where: Base-Base interactions energy: -263.199 where: short stacking energy: -103.457 Base-Backbone interact. energy: 0.353 local terms energy: -126.685527 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -21.257 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: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -625.520743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.520743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.828088 (E_RNA) where: Base-Base interactions energy: -437.410 where: short stacking energy: -175.075 Base-Backbone interact. energy: -1.698 local terms energy: -186.719967 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -48.016 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: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -593.721525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.721525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.764966 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -172.309 Base-Backbone interact. energy: -2.266 local terms energy: -179.479421 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -565.111295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.253769 (E_RNA) where: Base-Base interactions energy: -398.280 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.353 local terms energy: -166.621217 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -41.634 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: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -527.739595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.739595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.107579 (E_RNA) where: Base-Base interactions energy: -357.614 where: short stacking energy: -148.703 Base-Backbone interact. energy: -0.416 local terms energy: -170.077276 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -521.138445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.138445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.795434 (E_RNA) where: Base-Base interactions energy: -370.538 where: short stacking energy: -141.606 Base-Backbone interact. energy: -0.983 local terms energy: -150.274117 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -30.896 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -461.656026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.656026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.783245 (E_RNA) where: Base-Base interactions energy: -312.535 where: short stacking energy: -126.736 Base-Backbone interact. energy: -0.756 local terms energy: -148.492021 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -498.390962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.390962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.421804 (E_RNA) where: Base-Base interactions energy: -338.804 where: short stacking energy: -138.158 Base-Backbone interact. energy: 1.023 local terms energy: -160.640869 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -35.351 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: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -435.412670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.412670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.098990 (E_RNA) where: Base-Base interactions energy: -285.506 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.900 local terms energy: -149.693022 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -413.028360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.028360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.196465 (E_RNA) where: Base-Base interactions energy: -275.738 where: short stacking energy: -111.050 Base-Backbone interact. energy: -1.511 local terms energy: -135.948346 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -398.888165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.888165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.594154 (E_RNA) where: Base-Base interactions energy: -273.836 where: short stacking energy: -108.250 Base-Backbone interact. energy: -0.519 local terms energy: -125.239645 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -22.225 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: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -626.886116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.886116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.017846 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -174.084 Base-Backbone interact. energy: -3.776 local terms energy: -183.799192 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -46.331 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: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -594.229262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.229262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.655867 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.956 local terms energy: -181.198044 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -534.590188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.590188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.712227 (E_RNA) where: Base-Base interactions energy: -358.677 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.750 local terms energy: -175.284678 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -41.664 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: 426 Temperature: 1.050000 Total energy: -529.610083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.610083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.964803 (E_RNA) where: Base-Base interactions energy: -368.558 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.616 local terms energy: -160.790805 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -503.148675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.148675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.403949 (E_RNA) where: Base-Base interactions energy: -344.573 where: short stacking energy: -131.791 Base-Backbone interact. energy: -1.978 local terms energy: -156.853153 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -471.484897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.484897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.562928 (E_RNA) where: Base-Base interactions energy: -320.157 where: short stacking energy: -129.427 Base-Backbone interact. energy: -0.590 local terms energy: -150.815588 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -482.669810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.669810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.757220 (E_RNA) where: Base-Base interactions energy: -340.044 where: short stacking energy: -136.976 Base-Backbone interact. energy: 0.136 local terms energy: -142.848945 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -26.553 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: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -442.158508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.158508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.390393 (E_RNA) where: Base-Base interactions energy: -296.873 where: short stacking energy: -139.980 Base-Backbone interact. energy: 1.745 local terms energy: -147.261745 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -398.623578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.623578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.317733 (E_RNA) where: Base-Base interactions energy: -264.565 where: short stacking energy: -107.753 Base-Backbone interact. energy: -1.134 local terms energy: -133.619241 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -399.388261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.388261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.713880 (E_RNA) where: Base-Base interactions energy: -255.653 where: short stacking energy: -108.860 Base-Backbone interact. energy: -0.474 local terms energy: -143.587007 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -18.122 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -620.332277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.332277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.399581 (E_RNA) where: Base-Base interactions energy: -443.810 where: short stacking energy: -176.078 Base-Backbone interact. energy: -0.408 local terms energy: -176.182352 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -584.574675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.574675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.822254 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -178.266 Base-Backbone interact. energy: -0.868 local terms energy: -173.816946 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -44.548 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: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -548.314069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.314069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.488899 (E_RNA) where: Base-Base interactions energy: -372.685 where: short stacking energy: -165.434 Base-Backbone interact. energy: 0.612 local terms energy: -176.415899 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -508.461657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.461657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.777448 (E_RNA) where: Base-Base interactions energy: -367.995 where: short stacking energy: -153.866 Base-Backbone interact. energy: -1.778 local terms energy: -139.004921 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -32.247 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: 427 Temperature: 1.100000 Total energy: -504.760912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.760912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.851317 (E_RNA) where: Base-Base interactions energy: -347.388 where: short stacking energy: -136.291 Base-Backbone interact. energy: 1.120 local terms energy: -158.583600 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -30.124 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: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -470.139568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.139568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.478626 (E_RNA) where: Base-Base interactions energy: -300.714 where: short stacking energy: -125.852 Base-Backbone interact. energy: 1.822 local terms energy: -171.586260 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -30.664 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: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -474.048307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.048307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.224291 (E_RNA) where: Base-Base interactions energy: -327.884 where: short stacking energy: -137.253 Base-Backbone interact. energy: -1.247 local terms energy: -145.092755 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -447.009161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.009161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.096344 (E_RNA) where: Base-Base interactions energy: -312.999 where: short stacking energy: -132.700 Base-Backbone interact. energy: -2.514 local terms energy: -131.583287 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -33.139 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: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -405.450210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.450210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.827963 (E_RNA) where: Base-Base interactions energy: -293.257 where: short stacking energy: -117.679 Base-Backbone interact. energy: -1.397 local terms energy: -111.174059 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -401.290899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.290899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.574492 (E_RNA) where: Base-Base interactions energy: -271.635 where: short stacking energy: -116.142 Base-Backbone interact. energy: -0.352 local terms energy: -129.587504 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -17.505 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: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -604.012664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.012664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.040067 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.671 local terms energy: -176.785825 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -39.914 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -603.973028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.973028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.298755 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -172.929 Base-Backbone interact. energy: 1.287 local terms energy: -180.817759 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -560.517570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.517570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.599242 (E_RNA) where: Base-Base interactions energy: -382.849 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.866 local terms energy: -176.884533 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -531.252487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.252487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.348552 (E_RNA) where: Base-Base interactions energy: -370.226 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.965 local terms energy: -160.157276 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -492.407456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.407456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.962852 (E_RNA) where: Base-Base interactions energy: -334.187 where: short stacking energy: -130.217 Base-Backbone interact. energy: -0.135 local terms energy: -158.641410 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -464.247524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.247524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.273343 (E_RNA) where: Base-Base interactions energy: -311.054 where: short stacking energy: -129.518 Base-Backbone interact. energy: -0.216 local terms energy: -153.002866 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -31.304 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: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -497.500028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.500028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.959053 (E_RNA) where: Base-Base interactions energy: -348.271 where: short stacking energy: -133.819 Base-Backbone interact. energy: -0.935 local terms energy: -148.752623 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -29.138 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: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -412.469223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.469223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.700670 (E_RNA) where: Base-Base interactions energy: -290.647 where: short stacking energy: -128.739 Base-Backbone interact. energy: -0.391 local terms energy: -121.662598 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -410.874583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.874583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.328487 (E_RNA) where: Base-Base interactions energy: -268.766 where: short stacking energy: -119.071 Base-Backbone interact. energy: 1.584 local terms energy: -144.146963 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -29.911 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: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -415.170767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.170767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.421396 (E_RNA) where: Base-Base interactions energy: -267.885 where: short stacking energy: -104.620 Base-Backbone interact. energy: 5.639 local terms energy: -153.175802 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -17.726 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -610.126002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.126002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.439808 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -184.512 Base-Backbone interact. energy: -1.299 local terms energy: -176.009359 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -45.138 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: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -619.916335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.916335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.239862 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -164.184 Base-Backbone interact. energy: -2.697 local terms energy: -186.863645 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -552.448162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.448162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.529891 (E_RNA) where: Base-Base interactions energy: -378.415 where: short stacking energy: -156.689 Base-Backbone interact. energy: -1.304 local terms energy: -172.811231 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -526.403467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.403467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.440029 (E_RNA) where: Base-Base interactions energy: -346.902 where: short stacking energy: -145.416 Base-Backbone interact. energy: 1.872 local terms energy: -181.410025 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -521.789514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.789514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.091532 (E_RNA) where: Base-Base interactions energy: -364.328 where: short stacking energy: -153.192 Base-Backbone interact. energy: 0.302 local terms energy: -158.065878 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -33.209 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -498.878110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.878110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.954168 (E_RNA) where: Base-Base interactions energy: -343.612 where: short stacking energy: -131.518 Base-Backbone interact. energy: -0.892 local terms energy: -154.450635 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -434.220505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.220505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.482186 (E_RNA) where: Base-Base interactions energy: -292.487 where: short stacking energy: -121.584 Base-Backbone interact. energy: 0.568 local terms energy: -142.563205 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -436.763854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.763854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.909128 (E_RNA) where: Base-Base interactions energy: -310.535 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.355 local terms energy: -126.018673 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -411.146863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.146863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.225482 (E_RNA) where: Base-Base interactions energy: -275.586 where: short stacking energy: -120.305 Base-Backbone interact. energy: 1.772 local terms energy: -138.411446 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -26.238 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -403.779409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.779409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.086594 (E_RNA) where: Base-Base interactions energy: -265.500 where: short stacking energy: -112.722 Base-Backbone interact. energy: -1.419 local terms energy: -137.167284 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -23.227 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: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -596.790667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.790667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.912429 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -161.984 Base-Backbone interact. energy: -1.101 local terms energy: -185.225839 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -591.228691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.228691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.584398 (E_RNA) where: Base-Base interactions energy: -418.466 where: short stacking energy: -169.801 Base-Backbone interact. energy: 4.071 local terms energy: -177.189762 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -37.685 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: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -540.605299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.605299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.891745 (E_RNA) where: Base-Base interactions energy: -373.933 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.091 local terms energy: -166.868126 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -550.072746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.072746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.219127 (E_RNA) where: Base-Base interactions energy: -383.194 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.558 local terms energy: -166.467573 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -505.066878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.066878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.375138 (E_RNA) where: Base-Base interactions energy: -351.819 where: short stacking energy: -132.763 Base-Backbone interact. energy: -1.649 local terms energy: -151.907194 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -503.726849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.726849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.037830 (E_RNA) where: Base-Base interactions energy: -367.061 where: short stacking energy: -150.208 Base-Backbone interact. energy: 1.932 local terms energy: -138.908922 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -429.793574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.793574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.107041 (E_RNA) where: Base-Base interactions energy: -297.260 where: short stacking energy: -113.022 Base-Backbone interact. energy: -0.726 local terms energy: -132.121188 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -27.097 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: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -418.970738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.970738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.953383 (E_RNA) where: Base-Base interactions energy: -275.646 where: short stacking energy: -123.012 Base-Backbone interact. energy: 0.275 local terms energy: -144.582156 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -438.887984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.887984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.993048 (E_RNA) where: Base-Base interactions energy: -289.942 where: short stacking energy: -124.999 Base-Backbone interact. energy: -1.562 local terms energy: -147.489154 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -399.439454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.439454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.391831 (E_RNA) where: Base-Base interactions energy: -257.859 where: short stacking energy: -115.326 Base-Backbone interact. energy: 1.127 local terms energy: -143.658922 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -616.327290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.327290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.486531 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -175.393 Base-Backbone interact. energy: -1.926 local terms energy: -182.305337 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -602.535426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.535426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.809081 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -179.037 Base-Backbone interact. energy: -2.321 local terms energy: -181.950655 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -534.454613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.454613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.578248 (E_RNA) where: Base-Base interactions energy: -371.996 where: short stacking energy: -147.959 Base-Backbone interact. energy: 0.033 local terms energy: -162.615677 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -31.394 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: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -539.065237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.065237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163636 (E_RNA) where: Base-Base interactions energy: -374.197 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.665 local terms energy: -164.301419 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -495.085458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.085458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.277547 (E_RNA) where: Base-Base interactions energy: -330.930 where: short stacking energy: -137.788 Base-Backbone interact. energy: -1.967 local terms energy: -162.381021 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -492.905842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.905842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.032187 (E_RNA) where: Base-Base interactions energy: -333.311 where: short stacking energy: -143.580 Base-Backbone interact. energy: -0.283 local terms energy: -159.438990 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -36.096 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: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -436.621010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.621010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.941969 (E_RNA) where: Base-Base interactions energy: -292.332 where: short stacking energy: -126.301 Base-Backbone interact. energy: -0.628 local terms energy: -143.981863 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -414.063837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.063837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.418816 (E_RNA) where: Base-Base interactions energy: -274.682 where: short stacking energy: -123.893 Base-Backbone interact. energy: -2.009 local terms energy: -137.727939 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -435.543900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.543900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.945639 (E_RNA) where: Base-Base interactions energy: -287.866 where: short stacking energy: -120.802 Base-Backbone interact. energy: -1.023 local terms energy: -147.057390 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -29.852 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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -402.935235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.935235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.343248 (E_RNA) where: Base-Base interactions energy: -278.245 where: short stacking energy: -106.159 Base-Backbone interact. energy: -0.416 local terms energy: -124.682086 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -606.819435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.819435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.831226 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -178.771 Base-Backbone interact. energy: -1.351 local terms energy: -190.234306 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -42.384 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: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -603.119887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.119887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247337 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -162.991 Base-Backbone interact. energy: -3.082 local terms energy: -183.771991 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -39.808 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -549.115161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.115161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.268382 (E_RNA) where: Base-Base interactions energy: -386.705 where: short stacking energy: -167.030 Base-Backbone interact. energy: 2.375 local terms energy: -164.938535 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -541.806681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.806681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.035732 (E_RNA) where: Base-Base interactions energy: -368.678 where: short stacking energy: -147.087 Base-Backbone interact. energy: -1.088 local terms energy: -172.270265 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -509.840250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.840250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.005013 (E_RNA) where: Base-Base interactions energy: -350.626 where: short stacking energy: -140.829 Base-Backbone interact. energy: -0.107 local terms energy: -159.272522 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -33.663 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -487.129499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.129499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.281278 (E_RNA) where: Base-Base interactions energy: -338.012 where: short stacking energy: -134.814 Base-Backbone interact. energy: 0.006 local terms energy: -149.275848 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -28.755 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: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -453.054570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.054570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.636420 (E_RNA) where: Base-Base interactions energy: -297.140 where: short stacking energy: -132.473 Base-Backbone interact. energy: 2.942 local terms energy: -159.437915 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -420.935251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.935251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.091434 (E_RNA) where: Base-Base interactions energy: -275.300 where: short stacking energy: -112.140 Base-Backbone interact. energy: 0.474 local terms energy: -146.265276 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -424.982245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.982245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.219308 (E_RNA) where: Base-Base interactions energy: -289.896 where: short stacking energy: -119.754 Base-Backbone interact. energy: -0.588 local terms energy: -134.734867 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -404.542829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.542829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.146355 (E_RNA) where: Base-Base interactions energy: -273.842 where: short stacking energy: -115.087 Base-Backbone interact. energy: 0.131 local terms energy: -131.434930 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -609.556942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.556942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.758169 (E_RNA) where: Base-Base interactions energy: -412.127 where: short stacking energy: -174.037 Base-Backbone interact. energy: -0.745 local terms energy: -196.886252 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -37.402 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -44.784 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: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -607.186867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.186867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.291962 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -163.033 Base-Backbone interact. energy: -2.221 local terms energy: -176.001901 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -559.178785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.178785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.999828 (E_RNA) where: Base-Base interactions energy: -391.678 where: short stacking energy: -170.717 Base-Backbone interact. energy: 0.332 local terms energy: -168.652938 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -532.592699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.592699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.712172 (E_RNA) where: Base-Base interactions energy: -360.175 where: short stacking energy: -156.398 Base-Backbone interact. energy: -2.363 local terms energy: -170.174285 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -526.327306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.327306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.803759 (E_RNA) where: Base-Base interactions energy: -366.261 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.553 local terms energy: -159.989984 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -465.733849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.733849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.000099 (E_RNA) where: Base-Base interactions energy: -324.552 where: short stacking energy: -140.925 Base-Backbone interact. energy: -0.306 local terms energy: -141.142471 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -432.402910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.402910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.460359 (E_RNA) where: Base-Base interactions energy: -288.239 where: short stacking energy: -118.146 Base-Backbone interact. energy: -1.400 local terms energy: -143.821695 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -429.432931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.432931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.689477 (E_RNA) where: Base-Base interactions energy: -291.714 where: short stacking energy: -115.256 Base-Backbone interact. energy: 2.447 local terms energy: -140.422390 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -434.734942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.734942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.371410 (E_RNA) where: Base-Base interactions energy: -299.907 where: short stacking energy: -129.786 Base-Backbone interact. energy: 2.142 local terms energy: -137.606166 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -415.199652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.199652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.781331 (E_RNA) where: Base-Base interactions energy: -267.900 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.763 local terms energy: -147.118374 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -612.452006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.452006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.841757 (E_RNA) where: Base-Base interactions energy: -428.397 where: short stacking energy: -167.344 Base-Backbone interact. energy: -2.002 local terms energy: -182.442827 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -42.798 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: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -592.870328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.870328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.929872 (E_RNA) where: Base-Base interactions energy: -418.752 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.063 local terms energy: -174.114563 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -44.662 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: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -531.915133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.915133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.098193 (E_RNA) where: Base-Base interactions energy: -352.209 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.521 local terms energy: -179.368626 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -552.080768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.080768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.480795 (E_RNA) where: Base-Base interactions energy: -378.921 where: short stacking energy: -158.096 Base-Backbone interact. energy: 0.163 local terms energy: -173.722757 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -523.335883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.335883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.700032 (E_RNA) where: Base-Base interactions energy: -373.055 where: short stacking energy: -136.622 Base-Backbone interact. energy: -0.019 local terms energy: -150.625969 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -462.831010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.831010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.221549 (E_RNA) where: Base-Base interactions energy: -310.594 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.048 local terms energy: -152.579431 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -448.413191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.413191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.276692 (E_RNA) where: Base-Base interactions energy: -289.296 where: short stacking energy: -122.872 Base-Backbone interact. energy: -0.494 local terms energy: -159.486685 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -22.916 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: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -422.062566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.062566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.207902 (E_RNA) where: Base-Base interactions energy: -281.696 where: short stacking energy: -107.631 Base-Backbone interact. energy: -1.102 local terms energy: -139.410371 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -394.322189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.322189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.443006 (E_RNA) where: Base-Base interactions energy: -259.775 where: short stacking energy: -93.332 Base-Backbone interact. energy: -1.686 local terms energy: -132.982105 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -19.492 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: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -399.887569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.887569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.159418 (E_RNA) where: Base-Base interactions energy: -264.110 where: short stacking energy: -107.572 Base-Backbone interact. energy: -0.949 local terms energy: -135.100569 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -612.728643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.728643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.864918 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -165.675 Base-Backbone interact. energy: -4.145 local terms energy: -177.105361 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.492 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -600.740906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.740906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.752421 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.056 local terms energy: -177.503755 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -46.472 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: 435 Temperature: 1.000000 Total energy: -533.665011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.665011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.970910 (E_RNA) where: Base-Base interactions energy: -368.299 where: short stacking energy: -155.211 Base-Backbone interact. energy: -1.116 local terms energy: -164.556467 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -35.913 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: 435 Temperature: 1.050000 Total energy: -544.260292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.260292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.303476 (E_RNA) where: Base-Base interactions energy: -389.657 where: short stacking energy: -156.314 Base-Backbone interact. energy: -1.346 local terms energy: -153.300396 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -533.714227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.714227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.839316 (E_RNA) where: Base-Base interactions energy: -377.130 where: short stacking energy: -158.299 Base-Backbone interact. energy: 2.483 local terms energy: -159.192550 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -474.250737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.250737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.525493 (E_RNA) where: Base-Base interactions energy: -306.381 where: short stacking energy: -138.417 Base-Backbone interact. energy: -0.645 local terms energy: -167.498949 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -471.344736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.344736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.456712 (E_RNA) where: Base-Base interactions energy: -326.321 where: short stacking energy: -128.997 Base-Backbone interact. energy: -0.207 local terms energy: -144.929163 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -28.073 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: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -465.380747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.380747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.454081 (E_RNA) where: Base-Base interactions energy: -319.154 where: short stacking energy: -128.925 Base-Backbone interact. energy: -0.754 local terms energy: -145.546958 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -29.311 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: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -425.393333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.393333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.935086 (E_RNA) where: Base-Base interactions energy: -281.114 where: short stacking energy: -111.260 Base-Backbone interact. energy: -1.100 local terms energy: -143.721216 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -435.238515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.238515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.426768 (E_RNA) where: Base-Base interactions energy: -292.700 where: short stacking energy: -117.496 Base-Backbone interact. energy: -1.516 local terms energy: -141.211097 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -614.872461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.872461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.183007 (E_RNA) where: Base-Base interactions energy: -424.908 where: short stacking energy: -155.232 Base-Backbone interact. energy: -3.034 local terms energy: -187.241477 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -593.733553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.733553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.895982 (E_RNA) where: Base-Base interactions energy: -413.844 where: short stacking energy: -170.347 Base-Backbone interact. energy: -1.909 local terms energy: -178.142847 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -547.544254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.544254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.654924 (E_RNA) where: Base-Base interactions energy: -392.638 where: short stacking energy: -152.052 Base-Backbone interact. energy: 0.231 local terms energy: -155.247935 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -538.087726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.087726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.374497 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.719 local terms energy: -168.806105 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -513.498008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.498008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.562031 (E_RNA) where: Base-Base interactions energy: -358.048 where: short stacking energy: -142.508 Base-Backbone interact. energy: 2.096 local terms energy: -157.610203 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -488.066332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.066332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.120368 (E_RNA) where: Base-Base interactions energy: -335.158 where: short stacking energy: -130.945 Base-Backbone interact. energy: -0.276 local terms energy: -152.685640 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -36.829 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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -456.110231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.110231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.241071 (E_RNA) where: Base-Base interactions energy: -313.838 where: short stacking energy: -128.977 Base-Backbone interact. energy: -0.711 local terms energy: -141.691447 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -440.036246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.036246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.157695 (E_RNA) where: Base-Base interactions energy: -298.905 where: short stacking energy: -120.296 Base-Backbone interact. energy: -1.524 local terms energy: -139.728985 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -22.663 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: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -409.238139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.238139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.106021 (E_RNA) where: Base-Base interactions energy: -270.576 where: short stacking energy: -119.801 Base-Backbone interact. energy: -0.950 local terms energy: -138.580019 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -414.726131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.726131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.867134 (E_RNA) where: Base-Base interactions energy: -300.526 where: short stacking energy: -120.472 Base-Backbone interact. energy: 3.371 local terms energy: -117.712099 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -21.337 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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -608.124133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.124133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.571401 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.846 local terms energy: -171.144703 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -40.692 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -587.954666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.954666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.037639 (E_RNA) where: Base-Base interactions energy: -412.210 where: short stacking energy: -157.168 Base-Backbone interact. energy: 0.397 local terms energy: -176.224058 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -581.340023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.340023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.742822 (E_RNA) where: Base-Base interactions energy: -405.435 where: short stacking energy: -169.805 Base-Backbone interact. energy: -1.353 local terms energy: -174.954760 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -511.013613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.013613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.300598 (E_RNA) where: Base-Base interactions energy: -343.387 where: short stacking energy: -139.435 Base-Backbone interact. energy: -0.902 local terms energy: -167.011372 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -512.805256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.805256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.848721 (E_RNA) where: Base-Base interactions energy: -353.051 where: short stacking energy: -145.119 Base-Backbone interact. energy: -1.521 local terms energy: -158.277214 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -526.440080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.440080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.772086 (E_RNA) where: Base-Base interactions energy: -359.523 where: short stacking energy: -146.651 Base-Backbone interact. energy: -0.519 local terms energy: -166.729634 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -42.783 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: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -456.741138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.741138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.254247 (E_RNA) where: Base-Base interactions energy: -306.869 where: short stacking energy: -131.817 Base-Backbone interact. energy: 1.499 local terms energy: -151.883628 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -32.000 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: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -474.938991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.938991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.090663 (E_RNA) where: Base-Base interactions energy: -331.128 where: short stacking energy: -139.093 Base-Backbone interact. energy: 0.379 local terms energy: -144.341590 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -28.527 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: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -395.580276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.580276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.707431 (E_RNA) where: Base-Base interactions energy: -260.786 where: short stacking energy: -95.419 Base-Backbone interact. energy: 0.006 local terms energy: -134.926559 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -18.723 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: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -401.755224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.755224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.436808 (E_RNA) where: Base-Base interactions energy: -257.540 where: short stacking energy: -111.026 Base-Backbone interact. energy: -3.308 local terms energy: -141.588662 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -616.894113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.894113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.215319 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -163.555 Base-Backbone interact. energy: -2.697 local terms energy: -180.085025 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -48.873 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -595.360594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.360594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.760225 (E_RNA) where: Base-Base interactions energy: -410.015 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.806 local terms energy: -184.938817 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -42.337 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: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -582.490790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.490790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.469635 (E_RNA) where: Base-Base interactions energy: -399.799 where: short stacking energy: -168.834 Base-Backbone interact. energy: -1.165 local terms energy: -182.505691 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -532.741241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.741241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.889043 (E_RNA) where: Base-Base interactions energy: -371.880 where: short stacking energy: -145.332 Base-Backbone interact. energy: -2.650 local terms energy: -158.358757 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -544.975901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.975901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.133971 (E_RNA) where: Base-Base interactions energy: -376.282 where: short stacking energy: -154.614 Base-Backbone interact. energy: -0.199 local terms energy: -168.652223 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -42.751 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: 438 Temperature: 1.150000 Total energy: -510.113257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.113257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.644128 (E_RNA) where: Base-Base interactions energy: -344.853 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.438 local terms energy: -165.352886 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -452.481285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.481285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.782051 (E_RNA) where: Base-Base interactions energy: -306.091 where: short stacking energy: -126.612 Base-Backbone interact. energy: -1.655 local terms energy: -145.035300 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -442.988956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.988956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.165287 (E_RNA) where: Base-Base interactions energy: -315.875 where: short stacking energy: -130.359 Base-Backbone interact. energy: -1.013 local terms energy: -126.277028 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -441.821195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.821195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.881098 (E_RNA) where: Base-Base interactions energy: -308.353 where: short stacking energy: -113.955 Base-Backbone interact. energy: -1.230 local terms energy: -132.298196 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -403.576246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.576246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.293176 (E_RNA) where: Base-Base interactions energy: -262.469 where: short stacking energy: -112.929 Base-Backbone interact. energy: -0.506 local terms energy: -141.317582 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -604.865064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243269 (E_RNA) where: Base-Base interactions energy: -427.404 where: short stacking energy: -173.439 Base-Backbone interact. energy: -3.447 local terms energy: -174.392111 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -581.938105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.938105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.193292 (E_RNA) where: Base-Base interactions energy: -412.570 where: short stacking energy: -162.421 Base-Backbone interact. energy: 1.105 local terms energy: -170.728619 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -566.631753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.631753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.663565 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.894 local terms energy: -174.432216 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -535.597615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.597615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.874862 (E_RNA) where: Base-Base interactions energy: -360.313 where: short stacking energy: -151.212 Base-Backbone interact. energy: -1.532 local terms energy: -174.029948 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -507.017293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.017293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.191686 (E_RNA) where: Base-Base interactions energy: -349.406 where: short stacking energy: -140.450 Base-Backbone interact. energy: 0.284 local terms energy: -158.069584 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -32.226 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: 439 Temperature: 1.150000 Total energy: -502.744973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.744973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.907048 (E_RNA) where: Base-Base interactions energy: -353.818 where: short stacking energy: -150.311 Base-Backbone interact. energy: -1.057 local terms energy: -148.032013 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -33.237 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: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -465.777832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.777832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.373521 (E_RNA) where: Base-Base interactions energy: -326.219 where: short stacking energy: -132.503 Base-Backbone interact. energy: 0.450 local terms energy: -140.604756 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -29.241 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: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -434.787555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.787555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.173875 (E_RNA) where: Base-Base interactions energy: -301.828 where: short stacking energy: -129.789 Base-Backbone interact. energy: -0.971 local terms energy: -132.374909 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -418.667441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.667441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.090388 (E_RNA) where: Base-Base interactions energy: -283.080 where: short stacking energy: -115.152 Base-Backbone interact. energy: -0.977 local terms energy: -135.033536 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -404.057247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.057247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.367326 (E_RNA) where: Base-Base interactions energy: -274.726 where: short stacking energy: -115.044 Base-Backbone interact. energy: -0.793 local terms energy: -128.848273 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -612.100758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.100758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.184208 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -171.319 Base-Backbone interact. energy: -2.200 local terms energy: -181.544784 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -590.991847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.991847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045856 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.701 local terms energy: -183.120272 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -47.949 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: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -579.438595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481422 (E_RNA) where: Base-Base interactions energy: -404.089 where: short stacking energy: -169.198 Base-Backbone interact. energy: -1.735 local terms energy: -173.657372 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -44.688 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: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -525.704490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.704490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.733851 (E_RNA) where: Base-Base interactions energy: -368.253 where: short stacking energy: -140.212 Base-Backbone interact. energy: -1.611 local terms energy: -155.869825 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -27.498 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: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -529.855805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.855805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.047061 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.668 local terms energy: -160.068159 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -519.395088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.395088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.620631 (E_RNA) where: Base-Base interactions energy: -357.611 where: short stacking energy: -150.815 Base-Backbone interact. energy: 3.923 local terms energy: -165.932357 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -464.352344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.352344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.518397 (E_RNA) where: Base-Base interactions energy: -324.188 where: short stacking energy: -129.782 Base-Backbone interact. energy: -1.559 local terms energy: -138.771134 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -431.467738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.467738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.594668 (E_RNA) where: Base-Base interactions energy: -298.192 where: short stacking energy: -110.245 Base-Backbone interact. energy: -0.928 local terms energy: -132.474361 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -414.974279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.974279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.235107 (E_RNA) where: Base-Base interactions energy: -287.724 where: short stacking energy: -125.897 Base-Backbone interact. energy: -1.583 local terms energy: -125.927989 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -19.462 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: 440 Temperature: 1.350000 Total energy: -404.333452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.333452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.546434 (E_RNA) where: Base-Base interactions energy: -274.448 where: short stacking energy: -96.507 Base-Backbone interact. energy: 0.397 local terms energy: -130.494738 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -20.188 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: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -619.666038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.666038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.773401 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.816 local terms energy: -188.022042 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -587.025085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.025085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.217492 (E_RNA) where: Base-Base interactions energy: -412.595 where: short stacking energy: -163.277 Base-Backbone interact. energy: 0.736 local terms energy: -175.358252 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -577.067370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.067370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663906 (E_RNA) where: Base-Base interactions energy: -406.218 where: short stacking energy: -162.966 Base-Backbone interact. energy: 1.996 local terms energy: -173.441547 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -42.483 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: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -551.714554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.714554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.844077 (E_RNA) where: Base-Base interactions energy: -380.072 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.573 local terms energy: -171.199714 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -501.633033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.633033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.846982 (E_RNA) where: Base-Base interactions energy: -349.722 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.446 local terms energy: -151.678218 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -474.352320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.352320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.534452 (E_RNA) where: Base-Base interactions energy: -328.742 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.831 local terms energy: -144.960493 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -499.932297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.932297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.237824 (E_RNA) where: Base-Base interactions energy: -357.453 where: short stacking energy: -143.394 Base-Backbone interact. energy: 2.268 local terms energy: -145.052918 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -34.311 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: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -444.270926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.270926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.665416 (E_RNA) where: Base-Base interactions energy: -301.552 where: short stacking energy: -132.706 Base-Backbone interact. energy: -0.537 local terms energy: -142.576726 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -411.569699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.569699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.193462 (E_RNA) where: Base-Base interactions energy: -265.461 where: short stacking energy: -100.012 Base-Backbone interact. energy: -0.599 local terms energy: -146.133060 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -433.237454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.237454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.466318 (E_RNA) where: Base-Base interactions energy: -296.899 where: short stacking energy: -112.586 Base-Backbone interact. energy: -0.223 local terms energy: -136.345061 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -23.063 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: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -611.544363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.544363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.051618 (E_RNA) where: Base-Base interactions energy: -435.271 where: short stacking energy: -174.706 Base-Backbone interact. energy: -2.486 local terms energy: -174.295378 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -42.835 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: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -598.425336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.452115 (E_RNA) where: Base-Base interactions energy: -418.206 where: short stacking energy: -167.207 Base-Backbone interact. energy: -1.018 local terms energy: -179.227571 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -574.639006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.639006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.356286 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.786 local terms energy: -181.776922 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -553.175067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.175067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.324917 (E_RNA) where: Base-Base interactions energy: -395.448 where: short stacking energy: -157.911 Base-Backbone interact. energy: 1.276 local terms energy: -159.153790 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -38.937 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: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -513.593014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.593014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.665698 (E_RNA) where: Base-Base interactions energy: -355.050 where: short stacking energy: -159.022 Base-Backbone interact. energy: 3.055 local terms energy: -161.670276 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -477.342360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.342360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.875050 (E_RNA) where: Base-Base interactions energy: -327.932 where: short stacking energy: -145.944 Base-Backbone interact. energy: -1.161 local terms energy: -148.781610 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -489.677145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.677145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.124571 (E_RNA) where: Base-Base interactions energy: -326.347 where: short stacking energy: -141.027 Base-Backbone interact. energy: -1.024 local terms energy: -162.753369 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -421.467874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.467874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.638816 (E_RNA) where: Base-Base interactions energy: -285.851 where: short stacking energy: -119.267 Base-Backbone interact. energy: -1.405 local terms energy: -134.383204 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -26.254 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -433.523003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.523003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.111786 (E_RNA) where: Base-Base interactions energy: -300.105 where: short stacking energy: -122.032 Base-Backbone interact. energy: 0.986 local terms energy: -135.992826 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -399.610602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.610602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.887613 (E_RNA) where: Base-Base interactions energy: -268.373 where: short stacking energy: -111.142 Base-Backbone interact. energy: 4.015 local terms energy: -138.529468 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 3.277 (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: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -615.458685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.458685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.632755 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -167.565 Base-Backbone interact. energy: -2.034 local terms energy: -185.008063 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -46.635 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -589.727821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903782 (E_RNA) where: Base-Base interactions energy: -396.299 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.728 local terms energy: -192.876735 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -44.745 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: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -587.954583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.954583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220235 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.802 local terms energy: -164.531592 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -521.955404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.955404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.404954 (E_RNA) where: Base-Base interactions energy: -364.298 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.849 local terms energy: -157.257883 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -37.443 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: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -512.929202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.929202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.645948 (E_RNA) where: Base-Base interactions energy: -374.178 where: short stacking energy: -140.165 Base-Backbone interact. energy: -0.041 local terms energy: -139.426617 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -515.248492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.248492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.078118 (E_RNA) where: Base-Base interactions energy: -344.026 where: short stacking energy: -154.865 Base-Backbone interact. energy: -1.433 local terms energy: -170.619945 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -496.081090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.081090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.538726 (E_RNA) where: Base-Base interactions energy: -341.933 where: short stacking energy: -141.847 Base-Backbone interact. energy: -1.158 local terms energy: -153.448361 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -35.256 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: 443 Temperature: 1.250000 Total energy: -474.877350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.877350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.019230 (E_RNA) where: Base-Base interactions energy: -329.487 where: short stacking energy: -139.236 Base-Backbone interact. energy: 0.900 local terms energy: -146.432326 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -395.634217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.634217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.893130 (E_RNA) where: Base-Base interactions energy: -261.987 where: short stacking energy: -109.158 Base-Backbone interact. energy: -1.030 local terms energy: -132.876083 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -19.723 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: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -377.987234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.987234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.473137 (E_RNA) where: Base-Base interactions energy: -256.738 where: short stacking energy: -111.495 Base-Backbone interact. energy: -1.823 local terms energy: -120.912472 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -614.356682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.356682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.662364 (E_RNA) where: Base-Base interactions energy: -413.622 where: short stacking energy: -175.777 Base-Backbone interact. energy: -0.368 local terms energy: -200.672458 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -592.294468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.294468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.578556 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -157.959 Base-Backbone interact. energy: -3.518 local terms energy: -171.495376 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -554.919275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.919275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.484358 (E_RNA) where: Base-Base interactions energy: -391.880 where: short stacking energy: -156.697 Base-Backbone interact. energy: 1.463 local terms energy: -165.067150 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -34.350 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: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -534.607137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.607137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.868343 (E_RNA) where: Base-Base interactions energy: -365.661 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.907 local terms energy: -168.299963 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -537.378766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.378766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.960469 (E_RNA) where: Base-Base interactions energy: -369.306 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.743 local terms energy: -167.912258 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -522.467178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.467178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.154416 (E_RNA) where: Base-Base interactions energy: -377.746 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.333 local terms energy: -145.075965 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -485.422190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.422190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.261320 (E_RNA) where: Base-Base interactions energy: -339.538 where: short stacking energy: -128.336 Base-Backbone interact. energy: 3.422 local terms energy: -150.145456 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -463.465805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.465805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.705194 (E_RNA) where: Base-Base interactions energy: -342.026 where: short stacking energy: -121.965 Base-Backbone interact. energy: -0.863 local terms energy: -120.815971 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -418.402040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.402040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.687841 (E_RNA) where: Base-Base interactions energy: -295.667 where: short stacking energy: -124.227 Base-Backbone interact. energy: -1.985 local terms energy: -121.035240 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -26.256 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: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -373.102473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.102473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.410274 (E_RNA) where: Base-Base interactions energy: -235.366 where: short stacking energy: -108.651 Base-Backbone interact. energy: -2.085 local terms energy: -139.958922 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -618.157755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.157755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.234911 (E_RNA) where: Base-Base interactions energy: -427.900 where: short stacking energy: -185.916 Base-Backbone interact. energy: -0.340 local terms energy: -189.995401 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -610.859185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.859185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.109102 (E_RNA) where: Base-Base interactions energy: -426.927 where: short stacking energy: -159.602 Base-Backbone interact. energy: -1.573 local terms energy: -182.608981 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -556.812826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.980886 (E_RNA) where: Base-Base interactions energy: -387.758 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.368 local terms energy: -168.854483 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -27.445 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: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -552.280645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.280645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.594552 (E_RNA) where: Base-Base interactions energy: -384.819 where: short stacking energy: -156.469 Base-Backbone interact. energy: 0.014 local terms energy: -167.789736 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -43.794 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: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -527.966164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.966164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.073975 (E_RNA) where: Base-Base interactions energy: -366.651 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.185 local terms energy: -161.238480 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -538.298554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.298554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.543166 (E_RNA) where: Base-Base interactions energy: -385.249 where: short stacking energy: -144.017 Base-Backbone interact. energy: -0.796 local terms energy: -152.498042 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -39.251 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: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -462.362409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.362409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.654120 (E_RNA) where: Base-Base interactions energy: -330.018 where: short stacking energy: -131.745 Base-Backbone interact. energy: 1.981 local terms energy: -134.616622 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -28.909 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: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -457.735488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.735488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.127337 (E_RNA) where: Base-Base interactions energy: -310.323 where: short stacking energy: -131.592 Base-Backbone interact. energy: -1.550 local terms energy: -146.254968 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -423.063901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.063901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.495976 (E_RNA) where: Base-Base interactions energy: -284.254 where: short stacking energy: -112.297 Base-Backbone interact. energy: -1.785 local terms energy: -137.456879 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -25.504 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: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -363.687472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.687472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.446434 (E_RNA) where: Base-Base interactions energy: -263.319 where: short stacking energy: -88.768 Base-Backbone interact. energy: 3.623 local terms energy: -105.750481 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -10.374 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -623.998083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.998083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.156179 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -167.571 Base-Backbone interact. energy: 0.038 local terms energy: -189.639136 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -601.340691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.340691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.698573 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.676 local terms energy: -191.902441 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -44.765 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -562.876306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.876306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.190080 (E_RNA) where: Base-Base interactions energy: -386.123 where: short stacking energy: -156.659 Base-Backbone interact. energy: 1.660 local terms energy: -178.727793 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -42.158 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: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -551.609346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.609346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.758131 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.558 local terms energy: -159.499361 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -41.016 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: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -546.538011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.538011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.262851 (E_RNA) where: Base-Base interactions energy: -380.677 where: short stacking energy: -171.657 Base-Backbone interact. energy: 0.242 local terms energy: -166.827366 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -506.888379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.888379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.054361 (E_RNA) where: Base-Base interactions energy: -354.652 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.900 local terms energy: -151.501842 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -470.846514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.846514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.169526 (E_RNA) where: Base-Base interactions energy: -316.472 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.016 local terms energy: -154.681517 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -438.125049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.125049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.475498 (E_RNA) where: Base-Base interactions energy: -317.732 where: short stacking energy: -123.624 Base-Backbone interact. energy: -1.837 local terms energy: -118.906578 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -458.455900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.455900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.944366 (E_RNA) where: Base-Base interactions energy: -325.510 where: short stacking energy: -130.208 Base-Backbone interact. energy: 0.725 local terms energy: -134.158696 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -351.293549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.293549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.704355 (E_RNA) where: Base-Base interactions energy: -243.198 where: short stacking energy: -101.992 Base-Backbone interact. energy: -2.442 local terms energy: -107.064370 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -11.510 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -609.887031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.887031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.426785 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -176.201 Base-Backbone interact. energy: -2.306 local terms energy: -178.435653 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -46.452 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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -601.691424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.691424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.290820 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -180.435 Base-Backbone interact. energy: -0.237 local terms energy: -179.690664 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -559.721793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.721793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.813336 (E_RNA) where: Base-Base interactions energy: -394.132 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.367 local terms energy: -165.314290 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -36.803 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: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -564.213372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.213372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.687937 (E_RNA) where: Base-Base interactions energy: -394.338 where: short stacking energy: -162.957 Base-Backbone interact. energy: 0.089 local terms energy: -170.439134 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -39.139 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: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -567.189061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.189061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.530716 (E_RNA) where: Base-Base interactions energy: -389.419 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.490 local terms energy: -177.621522 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -494.323137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.323137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.508922 (E_RNA) where: Base-Base interactions energy: -360.260 where: short stacking energy: -154.175 Base-Backbone interact. energy: 1.654 local terms energy: -135.902933 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -449.797620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.797620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.025512 (E_RNA) where: Base-Base interactions energy: -303.786 where: short stacking energy: -128.420 Base-Backbone interact. energy: 0.017 local terms energy: -146.256489 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -27.263 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: 447 Temperature: 1.250000 Total energy: -462.634194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.634194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.090824 (E_RNA) where: Base-Base interactions energy: -334.514 where: short stacking energy: -143.989 Base-Backbone interact. energy: 0.387 local terms energy: -128.964004 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -425.331125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.331125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.459509 (E_RNA) where: Base-Base interactions energy: -295.843 where: short stacking energy: -119.989 Base-Backbone interact. energy: 0.746 local terms energy: -130.362620 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -387.340819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.340819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.809183 (E_RNA) where: Base-Base interactions energy: -257.636 where: short stacking energy: -108.055 Base-Backbone interact. energy: -1.526 local terms energy: -130.646524 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -623.704841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.704841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.007383 (E_RNA) where: Base-Base interactions energy: -431.413 where: short stacking energy: -170.421 Base-Backbone interact. energy: -1.645 local terms energy: -190.949112 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -596.120918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.120918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.379099 (E_RNA) where: Base-Base interactions energy: -403.367 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.569 local terms energy: -192.443127 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -41.828 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: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -575.189165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.189165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.660625 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.542 local terms energy: -171.447756 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -525.435281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.435281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.537608 (E_RNA) where: Base-Base interactions energy: -374.565 where: short stacking energy: -147.364 Base-Backbone interact. energy: 3.151 local terms energy: -154.123573 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -35.446 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: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -534.404061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.404061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.527250 (E_RNA) where: Base-Base interactions energy: -368.887 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.744 local terms energy: -164.896696 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -35.111 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: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -537.353467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.353467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.008764 (E_RNA) where: Base-Base interactions energy: -374.287 where: short stacking energy: -143.140 Base-Backbone interact. energy: 5.733 local terms energy: -169.454297 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -39.395 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: 448 Temperature: 1.200000 Total energy: -514.283428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.283428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.602724 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -155.904 Base-Backbone interact. energy: 2.743 local terms energy: -141.222800 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -460.715339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.715339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.994826 (E_RNA) where: Base-Base interactions energy: -317.183 where: short stacking energy: -126.999 Base-Backbone interact. energy: -0.674 local terms energy: -143.137900 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -382.291289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.291289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.777953 (E_RNA) where: Base-Base interactions energy: -262.701 where: short stacking energy: -101.533 Base-Backbone interact. energy: 4.067 local terms energy: -124.144784 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -445.827690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.827690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.259601 (E_RNA) where: Base-Base interactions energy: -320.663 where: short stacking energy: -117.997 Base-Backbone interact. energy: -2.940 local terms energy: -122.656277 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -615.454900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.454900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.560680 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -174.053 Base-Backbone interact. energy: -2.321 local terms energy: -181.011693 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -581.279919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.801952 (E_RNA) where: Base-Base interactions energy: -400.305 where: short stacking energy: -176.577 Base-Backbone interact. energy: -1.209 local terms energy: -180.288107 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -41.772 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: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -555.541994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.541994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.762935 (E_RNA) where: Base-Base interactions energy: -375.943 where: short stacking energy: -161.521 Base-Backbone interact. energy: -1.205 local terms energy: -178.614667 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -538.112570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.112570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.295838 (E_RNA) where: Base-Base interactions energy: -364.647 where: short stacking energy: -139.484 Base-Backbone interact. energy: 1.657 local terms energy: -175.305255 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -530.829490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.829490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.015669 (E_RNA) where: Base-Base interactions energy: -356.861 where: short stacking energy: -136.891 Base-Backbone interact. energy: 0.175 local terms energy: -174.329942 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -504.667943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.667943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.037497 (E_RNA) where: Base-Base interactions energy: -353.941 where: short stacking energy: -141.006 Base-Backbone interact. energy: 0.038 local terms energy: -151.133676 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -36.366 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: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -515.157653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.157653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.799514 (E_RNA) where: Base-Base interactions energy: -362.688 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.456 local terms energy: -152.656012 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -447.321257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.321257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.032942 (E_RNA) where: Base-Base interactions energy: -306.932 where: short stacking energy: -127.259 Base-Backbone interact. energy: -1.460 local terms energy: -139.641445 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -28.407 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: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -367.272147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.272147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.849362 (E_RNA) where: Base-Base interactions energy: -249.920 where: short stacking energy: -94.605 Base-Backbone interact. energy: -0.037 local terms energy: -121.892466 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -408.149687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.149687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.149687 (E_RNA) where: Base-Base interactions energy: -284.718 where: short stacking energy: -119.887 Base-Backbone interact. energy: -1.616 local terms energy: -121.814974 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -25.908 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: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -611.896017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.896017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.463637 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.850 local terms energy: -181.799504 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -45.082 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: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -592.232424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.232424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.528768 (E_RNA) where: Base-Base interactions energy: -407.438 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.822 local terms energy: -184.269506 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -555.638514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.638514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.931569 (E_RNA) where: Base-Base interactions energy: -389.378 where: short stacking energy: -164.582 Base-Backbone interact. energy: 2.079 local terms energy: -168.632472 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -538.100706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.100706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.234777 (E_RNA) where: Base-Base interactions energy: -382.494 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.909 local terms energy: -154.831494 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -32.257 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: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -533.585589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.585589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.857769 (E_RNA) where: Base-Base interactions energy: -371.285 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.503 local terms energy: -162.069897 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -495.741908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.741908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.917779 (E_RNA) where: Base-Base interactions energy: -347.973 where: short stacking energy: -136.952 Base-Backbone interact. energy: 0.257 local terms energy: -148.201380 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -28.606 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: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -476.803435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.803435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.162660 (E_RNA) where: Base-Base interactions energy: -335.489 where: short stacking energy: -137.695 Base-Backbone interact. energy: -0.399 local terms energy: -141.274339 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -30.526 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: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -454.361754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.361754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.669549 (E_RNA) where: Base-Base interactions energy: -313.273 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.754 local terms energy: -142.643074 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -438.734700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.734700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.942768 (E_RNA) where: Base-Base interactions energy: -300.301 where: short stacking energy: -115.832 Base-Backbone interact. energy: 2.900 local terms energy: -141.541768 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -382.022680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.022680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.331682 (E_RNA) where: Base-Base interactions energy: -253.302 where: short stacking energy: -109.088 Base-Backbone interact. energy: -1.941 local terms energy: -128.088833 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -609.929356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.929356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.672897 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -171.409 Base-Backbone interact. energy: -2.250 local terms energy: -183.745801 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -45.631 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: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -600.105136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.105136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.248293 (E_RNA) where: Base-Base interactions energy: -409.034 where: short stacking energy: -175.740 Base-Backbone interact. energy: -1.657 local terms energy: -189.558024 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -555.000232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.000232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.228465 (E_RNA) where: Base-Base interactions energy: -394.331 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.642 local terms energy: -160.255014 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -31.103 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -553.389112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.389112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.707724 (E_RNA) where: Base-Base interactions energy: -383.769 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.370 local terms energy: -169.568316 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -533.998594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.998594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.193357 (E_RNA) where: Base-Base interactions energy: -368.798 where: short stacking energy: -154.651 Base-Backbone interact. energy: -1.152 local terms energy: -164.243438 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -35.744 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: 451 Temperature: 1.150000 Total energy: -521.765253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.765253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.251077 (E_RNA) where: Base-Base interactions energy: -359.207 where: short stacking energy: -148.248 Base-Backbone interact. energy: 0.422 local terms energy: -163.465249 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -491.896012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.896012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.347636 (E_RNA) where: Base-Base interactions energy: -342.849 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.387 local terms energy: -149.111263 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -34.565 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: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -446.855610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.855610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.160721 (E_RNA) where: Base-Base interactions energy: -313.827 where: short stacking energy: -114.888 Base-Backbone interact. energy: -1.555 local terms energy: -131.778919 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -391.468378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.468378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.788706 (E_RNA) where: Base-Base interactions energy: -269.426 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.808 local terms energy: -121.554698 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -18.749 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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -382.332665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.332665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.227994 (E_RNA) where: Base-Base interactions energy: -257.806 where: short stacking energy: -118.138 Base-Backbone interact. energy: 0.649 local terms energy: -126.071659 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -24.694 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: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -619.011612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.011612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.110297 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -166.112 Base-Backbone interact. energy: -2.695 local terms energy: -175.930844 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -601.131192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.131192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.275690 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -177.029 Base-Backbone interact. energy: -0.833 local terms energy: -178.287015 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -570.819418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.819418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.022470 (E_RNA) where: Base-Base interactions energy: -389.841 where: short stacking energy: -159.697 Base-Backbone interact. energy: -2.139 local terms energy: -179.041803 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -41.615 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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -554.100010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.100010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.150436 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -156.361 Base-Backbone interact. energy: 0.634 local terms energy: -164.181112 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -536.388491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.388491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.450721 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -171.583 Base-Backbone interact. energy: -3.056 local terms energy: -145.430031 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -510.793357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.793357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.210461 (E_RNA) where: Base-Base interactions energy: -363.020 where: short stacking energy: -147.941 Base-Backbone interact. energy: -1.912 local terms energy: -146.278358 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -34.449 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: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -500.541664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.541664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.765723 (E_RNA) where: Base-Base interactions energy: -341.709 where: short stacking energy: -134.244 Base-Backbone interact. energy: -0.614 local terms energy: -158.443143 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -458.150737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.150737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.408592 (E_RNA) where: Base-Base interactions energy: -311.810 where: short stacking energy: -123.967 Base-Backbone interact. energy: -0.519 local terms energy: -146.078717 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -31.660 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: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -415.339907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.339907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.593548 (E_RNA) where: Base-Base interactions energy: -269.891 where: short stacking energy: -115.646 Base-Backbone interact. energy: 0.904 local terms energy: -146.606402 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -406.604404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.604404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.979907 (E_RNA) where: Base-Base interactions energy: -284.229 where: short stacking energy: -123.800 Base-Backbone interact. energy: -0.854 local terms energy: -121.897107 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -19.532 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: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -618.302206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.302206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.369886 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -165.013 Base-Backbone interact. energy: -1.857 local terms energy: -184.343196 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -589.000837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.185502 (E_RNA) where: Base-Base interactions energy: -411.603 where: short stacking energy: -169.143 Base-Backbone interact. energy: 0.086 local terms energy: -177.667672 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -571.998945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.998945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.207352 (E_RNA) where: Base-Base interactions energy: -399.131 where: short stacking energy: -166.556 Base-Backbone interact. energy: 1.908 local terms energy: -174.984769 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -556.754027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.754027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.996867 (E_RNA) where: Base-Base interactions energy: -386.395 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.587 local terms energy: -170.015202 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -38.486 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: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -531.371143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.371143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.753855 (E_RNA) where: Base-Base interactions energy: -372.949 where: short stacking energy: -164.748 Base-Backbone interact. energy: 0.145 local terms energy: -158.949763 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -527.186830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.186830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.713267 (E_RNA) where: Base-Base interactions energy: -372.569 where: short stacking energy: -150.923 Base-Backbone interact. energy: 1.104 local terms energy: -156.247706 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -503.384050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.384050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.569683 (E_RNA) where: Base-Base interactions energy: -353.315 where: short stacking energy: -153.536 Base-Backbone interact. energy: 0.814 local terms energy: -151.068756 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -33.985 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: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -463.974795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.974795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.279470 (E_RNA) where: Base-Base interactions energy: -309.317 where: short stacking energy: -134.822 Base-Backbone interact. energy: -1.021 local terms energy: -153.941391 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -381.348297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.348297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.610715 (E_RNA) where: Base-Base interactions energy: -257.129 where: short stacking energy: -93.409 Base-Backbone interact. energy: -1.860 local terms energy: -122.622179 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -14.047 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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -403.486045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.486045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.756442 (E_RNA) where: Base-Base interactions energy: -271.717 where: short stacking energy: -107.393 Base-Backbone interact. energy: -1.028 local terms energy: -131.010911 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -593.834613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.834613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.187421 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -184.509 Base-Backbone interact. energy: -0.601 local terms energy: -183.686672 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -46.999 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: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -593.185073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.185073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.451219 (E_RNA) where: Base-Base interactions energy: -417.735 where: short stacking energy: -157.128 Base-Backbone interact. energy: -2.436 local terms energy: -173.280615 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -557.553946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.553946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.703334 (E_RNA) where: Base-Base interactions energy: -382.200 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.547 local terms energy: -174.956058 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -559.856018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.856018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869943 (E_RNA) where: Base-Base interactions energy: -388.582 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.122 local terms energy: -171.165141 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -540.390320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.636869 (E_RNA) where: Base-Base interactions energy: -376.419 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.619 local terms energy: -163.599527 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -492.481551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.481551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.631162 (E_RNA) where: Base-Base interactions energy: -348.914 where: short stacking energy: -135.326 Base-Backbone interact. energy: -0.698 local terms energy: -143.019390 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -28.206 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: 454 Temperature: 1.200000 Total energy: -477.872130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.872130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.119397 (E_RNA) where: Base-Base interactions energy: -326.027 where: short stacking energy: -144.996 Base-Backbone interact. energy: 0.368 local terms energy: -152.460290 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -461.521514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.521514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.195191 (E_RNA) where: Base-Base interactions energy: -323.330 where: short stacking energy: -129.560 Base-Backbone interact. energy: -1.464 local terms energy: -137.401015 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -419.261922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.261922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.404916 (E_RNA) where: Base-Base interactions energy: -288.596 where: short stacking energy: -118.168 Base-Backbone interact. energy: -2.110 local terms energy: -128.698996 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -374.786457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.786457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.944957 (E_RNA) where: Base-Base interactions energy: -268.158 where: short stacking energy: -102.687 Base-Backbone interact. energy: 2.520 local terms energy: -109.306427 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -597.245961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.245961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.322543 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -184.818 Base-Backbone interact. energy: -0.934 local terms energy: -182.883421 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -603.246913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.246913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.383710 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -163.841 Base-Backbone interact. energy: -1.042 local terms energy: -178.076044 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -567.408296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.454016 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -170.240 Base-Backbone interact. energy: -1.470 local terms energy: -152.543929 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -544.566961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.566961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.582589 (E_RNA) where: Base-Base interactions energy: -373.260 where: short stacking energy: -147.693 Base-Backbone interact. energy: 1.507 local terms energy: -172.829917 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -528.112147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.112147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.273586 (E_RNA) where: Base-Base interactions energy: -359.572 where: short stacking energy: -150.844 Base-Backbone interact. energy: -0.557 local terms energy: -168.144516 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -36.458 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: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -504.778841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.778841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.107684 (E_RNA) where: Base-Base interactions energy: -352.848 where: short stacking energy: -147.610 Base-Backbone interact. energy: -2.361 local terms energy: -149.898388 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -36.342 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: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -488.500980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.500980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.952620 (E_RNA) where: Base-Base interactions energy: -350.275 where: short stacking energy: -139.018 Base-Backbone interact. energy: -0.742 local terms energy: -137.936388 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -30.130 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -465.570962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.570962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.128194 (E_RNA) where: Base-Base interactions energy: -310.801 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.360 local terms energy: -154.967407 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -34.831 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: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -443.418836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.418836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.685060 (E_RNA) where: Base-Base interactions energy: -294.974 where: short stacking energy: -118.375 Base-Backbone interact. energy: -2.026 local terms energy: -146.684799 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -25.556 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: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -403.789842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.789842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.997904 (E_RNA) where: Base-Base interactions energy: -275.718 where: short stacking energy: -121.746 Base-Backbone interact. energy: 1.189 local terms energy: -129.468645 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -609.518107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.518107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.559575 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -162.246 Base-Backbone interact. energy: 0.077 local terms energy: -168.109271 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -593.606913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.606913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.047655 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -178.432 Base-Backbone interact. energy: 0.286 local terms energy: -193.621047 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -45.425 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: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -580.777802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.777802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.024926 (E_RNA) where: Base-Base interactions energy: -394.249 where: short stacking energy: -161.424 Base-Backbone interact. energy: -1.392 local terms energy: -185.384077 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -535.798906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.798906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.700757 (E_RNA) where: Base-Base interactions energy: -367.642 where: short stacking energy: -142.989 Base-Backbone interact. energy: 0.396 local terms energy: -169.454622 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -32.907 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: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -503.396016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.396016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.451999 (E_RNA) where: Base-Base interactions energy: -358.704 where: short stacking energy: -151.205 Base-Backbone interact. energy: -1.244 local terms energy: -143.503723 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -524.613668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.613668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.863673 (E_RNA) where: Base-Base interactions energy: -372.238 where: short stacking energy: -135.324 Base-Backbone interact. energy: -0.054 local terms energy: -152.571177 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -476.485551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.485551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.939565 (E_RNA) where: Base-Base interactions energy: -324.769 where: short stacking energy: -121.133 Base-Backbone interact. energy: 1.261 local terms energy: -153.431237 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -26.997 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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -405.240193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.240193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.658131 (E_RNA) where: Base-Base interactions energy: -295.587 where: short stacking energy: -117.055 Base-Backbone interact. energy: -0.350 local terms energy: -109.720386 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -11.690 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -435.166275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.166275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.267981 (E_RNA) where: Base-Base interactions energy: -296.956 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.384 local terms energy: -137.928332 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -28.608 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: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -403.493275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.493275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639068 (E_RNA) where: Base-Base interactions energy: -266.406 where: short stacking energy: -110.206 Base-Backbone interact. energy: -1.134 local terms energy: -136.098291 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -21.511 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: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -606.870079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.870079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.297180 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -167.251 Base-Backbone interact. energy: -1.714 local terms energy: -184.189262 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -43.387 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: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -582.701642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.701642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.720170 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.626 local terms energy: -183.703199 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -41.615 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: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -576.644769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.644769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.730548 (E_RNA) where: Base-Base interactions energy: -393.088 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.193 local terms energy: -183.449791 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -542.596540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.596540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.620181 (E_RNA) where: Base-Base interactions energy: -382.594 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.251 local terms energy: -159.774538 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -511.627024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.627024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.026381 (E_RNA) where: Base-Base interactions energy: -358.185 where: short stacking energy: -135.432 Base-Backbone interact. energy: 2.230 local terms energy: -156.071038 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -31.830 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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -508.771175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.771175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.214763 (E_RNA) where: Base-Base interactions energy: -358.404 where: short stacking energy: -156.640 Base-Backbone interact. energy: 1.150 local terms energy: -151.961340 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -477.946698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.946698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.215905 (E_RNA) where: Base-Base interactions energy: -324.899 where: short stacking energy: -130.717 Base-Backbone interact. energy: 4.017 local terms energy: -157.333894 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -34.898 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: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -452.292868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.292868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.515242 (E_RNA) where: Base-Base interactions energy: -295.478 where: short stacking energy: -135.641 Base-Backbone interact. energy: -1.456 local terms energy: -155.581881 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -32.835 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: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -393.957869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.957869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.394797 (E_RNA) where: Base-Base interactions energy: -265.006 where: short stacking energy: -113.351 Base-Backbone interact. energy: -0.968 local terms energy: -128.420791 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -20.474 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: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -398.391861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.391861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.700937 (E_RNA) where: Base-Base interactions energy: -265.644 where: short stacking energy: -118.889 Base-Backbone interact. energy: -1.871 local terms energy: -131.185910 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -18.486 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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -611.712791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.712791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.978542 (E_RNA) where: Base-Base interactions energy: -434.751 where: short stacking energy: -167.234 Base-Backbone interact. energy: 0.699 local terms energy: -177.927258 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -585.567275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.567275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831125 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -168.922 Base-Backbone interact. energy: -1.030 local terms energy: -179.182299 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -46.160 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: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -546.121983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.121983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.229805 (E_RNA) where: Base-Base interactions energy: -368.790 where: short stacking energy: -154.971 Base-Backbone interact. energy: 2.294 local terms energy: -179.733600 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -41.154 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: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -549.935125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.935125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.286703 (E_RNA) where: Base-Base interactions energy: -380.639 where: short stacking energy: -164.038 Base-Backbone interact. energy: -1.812 local terms energy: -167.835653 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -37.580 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: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -520.420469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.420469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.860502 (E_RNA) where: Base-Base interactions energy: -352.880 where: short stacking energy: -134.729 Base-Backbone interact. energy: 0.772 local terms energy: -168.753289 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -513.088901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.088901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.448348 (E_RNA) where: Base-Base interactions energy: -359.013 where: short stacking energy: -142.320 Base-Backbone interact. energy: 2.378 local terms energy: -156.813343 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -37.524 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: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -490.281092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.281092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.892267 (E_RNA) where: Base-Base interactions energy: -332.248 where: short stacking energy: -138.241 Base-Backbone interact. energy: -0.628 local terms energy: -158.016200 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -38.533 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: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -427.862884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.862884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.225445 (E_RNA) where: Base-Base interactions energy: -293.604 where: short stacking energy: -121.302 Base-Backbone interact. energy: -1.615 local terms energy: -133.007033 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -22.507 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: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -427.024961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.024961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.078643 (E_RNA) where: Base-Base interactions energy: -280.010 where: short stacking energy: -107.811 Base-Backbone interact. energy: -0.778 local terms energy: -146.290875 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -22.963 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: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -402.798066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.798066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.066771 (E_RNA) where: Base-Base interactions energy: -276.087 where: short stacking energy: -110.322 Base-Backbone interact. energy: 1.037 local terms energy: -128.016897 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -24.585 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: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -615.189933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.189933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.626371 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -167.629 Base-Backbone interact. energy: 0.466 local terms energy: -192.341885 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -52.955 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: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -565.201526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.201526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.520460 (E_RNA) where: Base-Base interactions energy: -394.885 where: short stacking energy: -158.578 Base-Backbone interact. energy: 2.401 local terms energy: -173.036790 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -38.158 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: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -570.415553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.415553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.448184 (E_RNA) where: Base-Base interactions energy: -393.017 where: short stacking energy: -157.740 Base-Backbone interact. energy: -1.835 local terms energy: -175.595465 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -40.886 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -558.140631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.140631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.253070 (E_RNA) where: Base-Base interactions energy: -389.423 where: short stacking energy: -150.511 Base-Backbone interact. energy: -1.836 local terms energy: -166.993795 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -532.886205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.886205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.095226 (E_RNA) where: Base-Base interactions energy: -365.605 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.080 local terms energy: -167.409773 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -510.188926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.188926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.232795 (E_RNA) where: Base-Base interactions energy: -349.040 where: short stacking energy: -146.811 Base-Backbone interact. energy: 2.246 local terms energy: -163.439006 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -477.413897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.413897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.223656 (E_RNA) where: Base-Base interactions energy: -330.968 where: short stacking energy: -129.519 Base-Backbone interact. energy: -1.317 local terms energy: -145.939081 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -411.409533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.409533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.516696 (E_RNA) where: Base-Base interactions energy: -279.068 where: short stacking energy: -112.246 Base-Backbone interact. energy: -0.661 local terms energy: -131.787348 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -19.039 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: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -419.894081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.894081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.062132 (E_RNA) where: Base-Base interactions energy: -301.667 where: short stacking energy: -130.575 Base-Backbone interact. energy: -2.002 local terms energy: -116.393663 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -417.637568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.637568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.487627 (E_RNA) where: Base-Base interactions energy: -268.790 where: short stacking energy: -118.717 Base-Backbone interact. energy: -0.964 local terms energy: -148.733454 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.850 (S_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: -609.551731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.551731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.669358 (E_RNA) where: Base-Base interactions energy: -428.098 where: short stacking energy: -160.761 Base-Backbone interact. energy: -2.908 local terms energy: -178.662848 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -45.896 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: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -577.415933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.415933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.530963 (E_RNA) where: Base-Base interactions energy: -410.728 where: short stacking energy: -161.452 Base-Backbone interact. energy: -1.210 local terms energy: -165.592423 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -38.382 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: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -567.511253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.511253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.611170 (E_RNA) where: Base-Base interactions energy: -398.815 where: short stacking energy: -159.066 Base-Backbone interact. energy: -1.383 local terms energy: -167.413756 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -37.973 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: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -578.064300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.064300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.195732 (E_RNA) where: Base-Base interactions energy: -397.647 where: short stacking energy: -154.072 Base-Backbone interact. energy: 1.973 local terms energy: -182.521856 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -520.313013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.313013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.621684 (E_RNA) where: Base-Base interactions energy: -352.221 where: short stacking energy: -143.267 Base-Backbone interact. energy: -1.131 local terms energy: -167.269993 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -520.591094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.591094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.680597 (E_RNA) where: Base-Base interactions energy: -346.582 where: short stacking energy: -143.461 Base-Backbone interact. energy: 0.157 local terms energy: -174.255874 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -461.744752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.744752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.772445 (E_RNA) where: Base-Base interactions energy: -329.583 where: short stacking energy: -116.368 Base-Backbone interact. energy: -2.217 local terms energy: -129.972721 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -26.620 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: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -434.097162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.097162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.382598 (E_RNA) where: Base-Base interactions energy: -299.661 where: short stacking energy: -116.326 Base-Backbone interact. energy: -1.765 local terms energy: -132.956951 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -429.656209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.656209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.004042 (E_RNA) where: Base-Base interactions energy: -296.089 where: short stacking energy: -119.969 Base-Backbone interact. energy: -1.113 local terms energy: -132.802725 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -394.475212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.475212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.044219 (E_RNA) where: Base-Base interactions energy: -273.799 where: short stacking energy: -112.106 Base-Backbone interact. energy: 2.154 local terms energy: -123.399401 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -617.514183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.514183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.746541 (E_RNA) where: Base-Base interactions energy: -431.443 where: short stacking energy: -173.268 Base-Backbone interact. energy: -2.488 local terms energy: -183.815290 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -46.680 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: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -583.547580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.127984 (E_RNA) where: Base-Base interactions energy: -402.671 where: short stacking energy: -173.060 Base-Backbone interact. energy: -2.208 local terms energy: -179.248316 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -43.908 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: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -572.313356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.726042 (E_RNA) where: Base-Base interactions energy: -398.089 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.727 local terms energy: -173.909580 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -540.226164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.226164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.886172 (E_RNA) where: Base-Base interactions energy: -372.965 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.155 local terms energy: -167.765511 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -518.196484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.196484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.237474 (E_RNA) where: Base-Base interactions energy: -351.216 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.429 local terms energy: -166.592197 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -517.518021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.518021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.704927 (E_RNA) where: Base-Base interactions energy: -355.667 where: short stacking energy: -141.396 Base-Backbone interact. energy: -0.248 local terms energy: -161.789759 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -36.076 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: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -483.752797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.752797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.024905 (E_RNA) where: Base-Base interactions energy: -347.709 where: short stacking energy: -127.771 Base-Backbone interact. energy: 1.436 local terms energy: -137.752796 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -442.854437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.854437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.382681 (E_RNA) where: Base-Base interactions energy: -295.054 where: short stacking energy: -122.914 Base-Backbone interact. energy: -1.452 local terms energy: -146.876741 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -26.013 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: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -418.088920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.088920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.313237 (E_RNA) where: Base-Base interactions energy: -291.840 where: short stacking energy: -107.911 Base-Backbone interact. energy: -0.038 local terms energy: -126.434925 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -25.149 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: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -408.433151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.433151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.508105 (E_RNA) where: Base-Base interactions energy: -288.998 where: short stacking energy: -114.613 Base-Backbone interact. energy: -1.246 local terms energy: -118.263893 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -18.430 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: 462 Temperature: 0.900000 Total energy: -609.863348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.863348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.935675 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -162.952 Base-Backbone interact. energy: 0.715 local terms energy: -178.144606 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -38.879 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: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -598.561891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.561891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839368 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -180.241 Base-Backbone interact. energy: -0.965 local terms energy: -188.940442 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -45.410 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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -571.223067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.223067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.840810 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -158.162 Base-Backbone interact. energy: -1.548 local terms energy: -178.205504 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -37.076 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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -536.860454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.860454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.076759 (E_RNA) where: Base-Base interactions energy: -371.278 where: short stacking energy: -149.590 Base-Backbone interact. energy: 5.250 local terms energy: -171.048428 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -506.164019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.164019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.589105 (E_RNA) where: Base-Base interactions energy: -346.810 where: short stacking energy: -151.852 Base-Backbone interact. energy: 1.015 local terms energy: -160.794898 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -37.386 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: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -509.589815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.589815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.852002 (E_RNA) where: Base-Base interactions energy: -363.948 where: short stacking energy: -149.846 Base-Backbone interact. energy: 1.678 local terms energy: -147.581960 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -446.100172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.100172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.357838 (E_RNA) where: Base-Base interactions energy: -290.455 where: short stacking energy: -125.273 Base-Backbone interact. energy: -2.495 local terms energy: -153.407813 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -29.703 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: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -470.316611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.316611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.666583 (E_RNA) where: Base-Base interactions energy: -300.690 where: short stacking energy: -115.496 Base-Backbone interact. energy: -2.118 local terms energy: -167.858540 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -398.844118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.844118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.870077 (E_RNA) where: Base-Base interactions energy: -269.705 where: short stacking energy: -100.037 Base-Backbone interact. energy: -1.730 local terms energy: -127.435266 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -14.050 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -394.873661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.873661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.087427 (E_RNA) where: Base-Base interactions energy: -259.531 where: short stacking energy: -112.146 Base-Backbone interact. energy: -0.916 local terms energy: -134.639816 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -614.154656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.154656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.293634 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -157.264 Base-Backbone interact. energy: -2.710 local terms energy: -187.608761 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -43.176 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -575.253782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.253782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.336572 (E_RNA) where: Base-Base interactions energy: -397.155 where: short stacking energy: -156.097 Base-Backbone interact. energy: -1.851 local terms energy: -176.330885 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -550.884626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.884626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.249547 (E_RNA) where: Base-Base interactions energy: -386.795 where: short stacking energy: -160.557 Base-Backbone interact. energy: -1.067 local terms energy: -163.387157 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -31.919 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: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -537.292929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.292929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.571722 (E_RNA) where: Base-Base interactions energy: -358.584 where: short stacking energy: -145.899 Base-Backbone interact. energy: -0.565 local terms energy: -178.422231 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -40.313 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -501.542795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.542795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.622727 (E_RNA) where: Base-Base interactions energy: -334.462 where: short stacking energy: -132.946 Base-Backbone interact. energy: -0.694 local terms energy: -166.466817 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -36.429 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: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -508.327809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.327809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.410075 (E_RNA) where: Base-Base interactions energy: -347.947 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.184 local terms energy: -160.279416 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -37.988 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: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -449.996248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.996248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.178779 (E_RNA) where: Base-Base interactions energy: -300.205 where: short stacking energy: -112.632 Base-Backbone interact. energy: -1.340 local terms energy: -148.633923 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -466.887986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.887986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.996446 (E_RNA) where: Base-Base interactions energy: -332.795 where: short stacking energy: -126.150 Base-Backbone interact. energy: -0.284 local terms energy: -133.917444 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -394.745858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.745858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.322435 (E_RNA) where: Base-Base interactions energy: -261.676 where: short stacking energy: -106.005 Base-Backbone interact. energy: 7.058 local terms energy: -140.704042 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -24.564 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: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -395.018427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.018427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.435651 (E_RNA) where: Base-Base interactions energy: -267.733 where: short stacking energy: -106.031 Base-Backbone interact. energy: 2.621 local terms energy: -130.323973 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -604.889067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.889067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283349 (E_RNA) where: Base-Base interactions energy: -426.869 where: short stacking energy: -160.322 Base-Backbone interact. energy: -2.493 local terms energy: -175.921197 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -39.884 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: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -583.850632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.850632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.931030 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.403 local terms energy: -178.114026 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -560.393574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.393574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.440161 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.442 local terms energy: -173.247088 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -516.910285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.910285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.122991 (E_RNA) where: Base-Base interactions energy: -359.021 where: short stacking energy: -137.406 Base-Backbone interact. energy: -0.578 local terms energy: -157.524058 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -33.098 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: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -516.443084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.443084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.673043 (E_RNA) where: Base-Base interactions energy: -356.023 where: short stacking energy: -145.216 Base-Backbone interact. energy: 1.016 local terms energy: -161.666142 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -514.342986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.342986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.451594 (E_RNA) where: Base-Base interactions energy: -347.301 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.711 local terms energy: -166.438999 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -32.393 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: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -473.214457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.214457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.959816 (E_RNA) where: Base-Base interactions energy: -340.846 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.097 local terms energy: -133.017486 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -458.047378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.047378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.236259 (E_RNA) where: Base-Base interactions energy: -316.878 where: short stacking energy: -133.176 Base-Backbone interact. energy: -0.770 local terms energy: -140.587392 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -405.605880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.605880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.793477 (E_RNA) where: Base-Base interactions energy: -264.225 where: short stacking energy: -110.771 Base-Backbone interact. energy: -1.455 local terms energy: -140.114189 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -21.670 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: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -406.739402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.739402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.229391 (E_RNA) where: Base-Base interactions energy: -282.131 where: short stacking energy: -118.536 Base-Backbone interact. energy: 0.394 local terms energy: -125.492203 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -614.031730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.031730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.172342 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -164.739 Base-Backbone interact. energy: -2.498 local terms energy: -176.588508 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -46.090 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: 465 Temperature: 0.950000 Total energy: -593.327906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.327906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.550775 (E_RNA) where: Base-Base interactions energy: -402.717 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.723 local terms energy: -190.110898 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -586.455173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.455173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.029521 (E_RNA) where: Base-Base interactions energy: -408.756 where: short stacking energy: -174.673 Base-Backbone interact. energy: 0.081 local terms energy: -178.354756 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -550.025946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.025946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.267822 (E_RNA) where: Base-Base interactions energy: -382.868 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.833 local terms energy: -166.566409 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -40.389 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: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -528.979926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.979926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.295968 (E_RNA) where: Base-Base interactions energy: -355.574 where: short stacking energy: -145.000 Base-Backbone interact. energy: 0.916 local terms energy: -174.637948 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -37.943 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: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -499.937071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.937071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.069412 (E_RNA) where: Base-Base interactions energy: -345.452 where: short stacking energy: -139.962 Base-Backbone interact. energy: -0.348 local terms energy: -154.269489 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -29.615 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: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -478.265264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.265264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.799117 (E_RNA) where: Base-Base interactions energy: -328.826 where: short stacking energy: -121.663 Base-Backbone interact. energy: -0.182 local terms energy: -149.790892 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -439.244303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.244303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.391107 (E_RNA) where: Base-Base interactions energy: -302.242 where: short stacking energy: -127.571 Base-Backbone interact. energy: -0.653 local terms energy: -136.496401 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -25.476 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: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -392.869512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.869512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.221176 (E_RNA) where: Base-Base interactions energy: -261.210 where: short stacking energy: -106.972 Base-Backbone interact. energy: -0.995 local terms energy: -131.016018 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -11.140 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -396.161901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.161901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.660101 (E_RNA) where: Base-Base interactions energy: -263.853 where: short stacking energy: -110.123 Base-Backbone interact. energy: -0.571 local terms energy: -132.235798 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -605.801487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.801487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102486 (E_RNA) where: Base-Base interactions energy: -428.821 where: short stacking energy: -161.707 Base-Backbone interact. energy: -2.962 local terms energy: -174.319325 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -570.165780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.561855 (E_RNA) where: Base-Base interactions energy: -387.617 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.896 local terms energy: -182.048803 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -41.546 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: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -563.298936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.298936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.392802 (E_RNA) where: Base-Base interactions energy: -389.734 where: short stacking energy: -163.349 Base-Backbone interact. energy: 1.181 local terms energy: -174.840422 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -565.854458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.854458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.295548 (E_RNA) where: Base-Base interactions energy: -384.242 where: short stacking energy: -165.085 Base-Backbone interact. energy: 0.005 local terms energy: -182.058202 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -543.656311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.656311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.817469 (E_RNA) where: Base-Base interactions energy: -372.530 where: short stacking energy: -146.843 Base-Backbone interact. energy: 0.694 local terms energy: -171.981407 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -510.193539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.193539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.262071 (E_RNA) where: Base-Base interactions energy: -358.181 where: short stacking energy: -144.778 Base-Backbone interact. energy: 4.182 local terms energy: -156.262604 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -489.451377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.451377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.780960 (E_RNA) where: Base-Base interactions energy: -341.377 where: short stacking energy: -139.937 Base-Backbone interact. energy: -0.667 local terms energy: -147.737039 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -35.048 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: 466 Temperature: 1.250000 Total energy: -451.637852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.637852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.077319 (E_RNA) where: Base-Base interactions energy: -290.501 where: short stacking energy: -125.619 Base-Backbone interact. energy: -1.549 local terms energy: -160.027367 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -404.859383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.859383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.191105 (E_RNA) where: Base-Base interactions energy: -275.752 where: short stacking energy: -110.577 Base-Backbone interact. energy: 0.644 local terms energy: -130.083165 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -13.106 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: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -403.049863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.049863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.455053 (E_RNA) where: Base-Base interactions energy: -274.130 where: short stacking energy: -114.176 Base-Backbone interact. energy: 2.243 local terms energy: -132.568079 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 1.405 (S_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: -611.177436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.177436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.324799 (E_RNA) where: Base-Base interactions energy: -420.658 where: short stacking energy: -165.689 Base-Backbone interact. energy: -1.815 local terms energy: -188.852229 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -45.371 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -575.572573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.572573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.011654 (E_RNA) where: Base-Base interactions energy: -390.775 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.908 local terms energy: -184.328478 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -38.816 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: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -560.629470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.629470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.316061 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -168.287 Base-Backbone interact. energy: 0.151 local terms energy: -169.526826 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -38.912 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: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -587.189149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.189149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.408479 (E_RNA) where: Base-Base interactions energy: -406.906 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.366 local terms energy: -180.136446 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -512.941190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.941190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.060078 (E_RNA) where: Base-Base interactions energy: -347.023 where: short stacking energy: -150.651 Base-Backbone interact. energy: -1.373 local terms energy: -164.664389 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -513.449914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.449914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.725261 (E_RNA) where: Base-Base interactions energy: -366.641 where: short stacking energy: -138.524 Base-Backbone interact. energy: -2.124 local terms energy: -144.959874 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -492.345967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.345967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.604133 (E_RNA) where: Base-Base interactions energy: -337.289 where: short stacking energy: -136.944 Base-Backbone interact. energy: -2.559 local terms energy: -152.756097 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -26.119 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: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -456.522061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.522061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.661540 (E_RNA) where: Base-Base interactions energy: -313.922 where: short stacking energy: -117.469 Base-Backbone interact. energy: -0.015 local terms energy: -142.724089 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -18.242 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: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -414.637486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.637486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.015286 (E_RNA) where: Base-Base interactions energy: -265.694 where: short stacking energy: -111.398 Base-Backbone interact. energy: -0.743 local terms energy: -148.578134 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -403.815833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.815833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.212709 (E_RNA) where: Base-Base interactions energy: -277.066 where: short stacking energy: -112.900 Base-Backbone interact. energy: -2.055 local terms energy: -125.092234 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -23.214 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: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -602.969358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.969358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.105807 (E_RNA) where: Base-Base interactions energy: -420.725 where: short stacking energy: -162.579 Base-Backbone interact. energy: -2.059 local terms energy: -180.321855 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -578.109705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.109705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471944 (E_RNA) where: Base-Base interactions energy: -408.775 where: short stacking energy: -161.356 Base-Backbone interact. energy: -2.150 local terms energy: -167.547157 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -38.033 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: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -577.114756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.114756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.762523 (E_RNA) where: Base-Base interactions energy: -396.435 where: short stacking energy: -170.595 Base-Backbone interact. energy: -1.546 local terms energy: -179.781947 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -536.589838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.589838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.396323 (E_RNA) where: Base-Base interactions energy: -380.067 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.568 local terms energy: -156.761058 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -33.110 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: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -519.110712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.110712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.411879 (E_RNA) where: Base-Base interactions energy: -356.954 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.264 local terms energy: -162.194100 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -31.976 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: 468 Temperature: 1.150000 Total energy: -504.973096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.973096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.165278 (E_RNA) where: Base-Base interactions energy: -350.661 where: short stacking energy: -137.625 Base-Backbone interact. energy: -0.436 local terms energy: -154.068352 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -469.101151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.101151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.690298 (E_RNA) where: Base-Base interactions energy: -311.732 where: short stacking energy: -137.057 Base-Backbone interact. energy: -0.673 local terms energy: -157.285557 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -455.508397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.508397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.762005 (E_RNA) where: Base-Base interactions energy: -326.745 where: short stacking energy: -118.787 Base-Backbone interact. energy: -0.187 local terms energy: -128.830102 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -420.838205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.838205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.875016 (E_RNA) where: Base-Base interactions energy: -277.151 where: short stacking energy: -108.247 Base-Backbone interact. energy: -0.541 local terms energy: -143.183527 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -25.730 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: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -391.300656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.300656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.619609 (E_RNA) where: Base-Base interactions energy: -256.991 where: short stacking energy: -102.310 Base-Backbone interact. energy: 1.344 local terms energy: -135.972621 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -19.450 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: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -596.128249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.128249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499863 (E_RNA) where: Base-Base interactions energy: -420.167 where: short stacking energy: -156.905 Base-Backbone interact. energy: -3.429 local terms energy: -172.903980 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -579.562202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.562202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.193570 (E_RNA) where: Base-Base interactions energy: -404.459 where: short stacking energy: -156.678 Base-Backbone interact. energy: 0.105 local terms energy: -175.839641 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -565.102063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.102063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.568270 (E_RNA) where: Base-Base interactions energy: -393.532 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.116 local terms energy: -171.919729 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -536.968730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.968730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.151642 (E_RNA) where: Base-Base interactions energy: -369.534 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.534 local terms energy: -167.083784 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -531.472047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.472047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.604755 (E_RNA) where: Base-Base interactions energy: -379.767 where: short stacking energy: -162.237 Base-Backbone interact. energy: -1.300 local terms energy: -150.538555 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -500.055809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.055809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.266127 (E_RNA) where: Base-Base interactions energy: -347.208 where: short stacking energy: -146.021 Base-Backbone interact. energy: -0.727 local terms energy: -152.331613 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -35.517 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: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -476.332096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.332096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.526966 (E_RNA) where: Base-Base interactions energy: -328.172 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.724 local terms energy: -147.630943 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -449.181848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.181848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.836526 (E_RNA) where: Base-Base interactions energy: -306.928 where: short stacking energy: -138.827 Base-Backbone interact. energy: -0.448 local terms energy: -142.459830 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -34.067 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: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -457.834648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.834648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.989063 (E_RNA) where: Base-Base interactions energy: -321.045 where: short stacking energy: -128.955 Base-Backbone interact. energy: 1.659 local terms energy: -138.602990 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -404.167465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.167465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.762088 (E_RNA) where: Base-Base interactions energy: -259.683 where: short stacking energy: -107.878 Base-Backbone interact. energy: -2.198 local terms energy: -142.881007 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -616.212952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.212952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.774566 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -170.670 Base-Backbone interact. energy: -2.077 local terms energy: -181.801321 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -568.935256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.935256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105984 (E_RNA) where: Base-Base interactions energy: -399.635 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.984 local terms energy: -168.486937 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -572.258972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.423717 (E_RNA) where: Base-Base interactions energy: -398.702 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.386 local terms energy: -173.336180 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -43.358 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: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -527.847851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.847851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.871781 (E_RNA) where: Base-Base interactions energy: -363.794 where: short stacking energy: -151.031 Base-Backbone interact. energy: -1.479 local terms energy: -162.598912 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -538.368779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.368779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.886029 (E_RNA) where: Base-Base interactions energy: -381.771 where: short stacking energy: -154.796 Base-Backbone interact. energy: 0.972 local terms energy: -158.086953 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -34.112 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: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -518.313578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.313578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.545152 (E_RNA) where: Base-Base interactions energy: -363.038 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.531 local terms energy: -154.976188 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -40.517 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: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -471.709212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.709212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.105547 (E_RNA) where: Base-Base interactions energy: -336.919 where: short stacking energy: -141.452 Base-Backbone interact. energy: 2.080 local terms energy: -137.266920 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -29.732 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: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -457.995614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.995614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.477020 (E_RNA) where: Base-Base interactions energy: -307.875 where: short stacking energy: -128.330 Base-Backbone interact. energy: 1.625 local terms energy: -152.226586 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -453.272363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.272363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.442405 (E_RNA) where: Base-Base interactions energy: -318.198 where: short stacking energy: -131.584 Base-Backbone interact. energy: -0.358 local terms energy: -134.886144 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -387.523443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.523443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.145404 (E_RNA) where: Base-Base interactions energy: -258.067 where: short stacking energy: -105.518 Base-Backbone interact. energy: -1.620 local terms energy: -128.458348 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -618.355067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.355067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.844669 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -168.891 Base-Backbone interact. energy: -3.331 local terms energy: -185.616644 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -45.046 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: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -597.231692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.231692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.543152 (E_RNA) where: Base-Base interactions energy: -411.614 where: short stacking energy: -173.435 Base-Backbone interact. energy: -1.060 local terms energy: -184.869808 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -568.006893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.006893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.271696 (E_RNA) where: Base-Base interactions energy: -406.673 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.449 local terms energy: -161.149556 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -46.658 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: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -545.254442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.254442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.380801 (E_RNA) where: Base-Base interactions energy: -376.437 where: short stacking energy: -162.114 Base-Backbone interact. energy: 0.918 local terms energy: -169.861958 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -524.185379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.185379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.310194 (E_RNA) where: Base-Base interactions energy: -349.221 where: short stacking energy: -146.834 Base-Backbone interact. energy: -1.295 local terms energy: -173.793864 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -514.068630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.068630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.068630 (E_RNA) where: Base-Base interactions energy: -359.380 where: short stacking energy: -152.237 Base-Backbone interact. energy: 0.071 local terms energy: -154.759874 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -40.268 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -462.666786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.666786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.857254 (E_RNA) where: Base-Base interactions energy: -324.848 where: short stacking energy: -133.896 Base-Backbone interact. energy: 0.848 local terms energy: -138.857289 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -452.933161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.933161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.085842 (E_RNA) where: Base-Base interactions energy: -321.674 where: short stacking energy: -124.568 Base-Backbone interact. energy: -0.425 local terms energy: -130.986675 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -26.802 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: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -428.771720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.771720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.232169 (E_RNA) where: Base-Base interactions energy: -294.041 where: short stacking energy: -123.505 Base-Backbone interact. energy: 3.466 local terms energy: -138.657361 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -21.246 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: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -379.817104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.817104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.238732 (E_RNA) where: Base-Base interactions energy: -272.545 where: short stacking energy: -100.688 Base-Backbone interact. energy: 2.530 local terms energy: -110.223348 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -613.791837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.791837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.916635 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -165.916 Base-Backbone interact. energy: -2.929 local terms energy: -184.158699 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -43.799 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: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -591.161411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.161411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.521844 (E_RNA) where: Base-Base interactions energy: -402.881 where: short stacking energy: -168.626 Base-Backbone interact. energy: 4.519 local terms energy: -193.160430 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -44.087 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: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -583.714170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.714170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.836003 (E_RNA) where: Base-Base interactions energy: -410.075 where: short stacking energy: -167.459 Base-Backbone interact. energy: -1.736 local terms energy: -172.025239 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -36.324 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: 472 Temperature: 1.050000 Total energy: -537.587857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.587857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.910453 (E_RNA) where: Base-Base interactions energy: -386.865 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.664 local terms energy: -150.381180 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -551.777545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.777545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.053986 (E_RNA) where: Base-Base interactions energy: -384.878 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.217 local terms energy: -166.958505 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -40.512 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: 472 Temperature: 1.150000 Total energy: -509.510881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.510881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.799047 (E_RNA) where: Base-Base interactions energy: -346.506 where: short stacking energy: -151.368 Base-Backbone interact. energy: 2.259 local terms energy: -165.552004 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -465.950093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.950093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.341507 (E_RNA) where: Base-Base interactions energy: -323.992 where: short stacking energy: -125.376 Base-Backbone interact. energy: -0.908 local terms energy: -141.441932 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -26.938 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: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -399.217905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.217905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.439989 (E_RNA) where: Base-Base interactions energy: -274.171 where: short stacking energy: -115.873 Base-Backbone interact. energy: 2.451 local terms energy: -127.720941 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -25.145 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: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -391.414351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.414351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.936084 (E_RNA) where: Base-Base interactions energy: -267.913 where: short stacking energy: -103.036 Base-Backbone interact. energy: -0.071 local terms energy: -123.952107 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -390.747455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.747455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.711282 (E_RNA) where: Base-Base interactions energy: -258.914 where: short stacking energy: -105.098 Base-Backbone interact. energy: -0.323 local terms energy: -136.474072 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -611.640281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.640281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.967169 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.193 local terms energy: -185.426141 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -42.423 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: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -609.670605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.670605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.952845 (E_RNA) where: Base-Base interactions energy: -412.496 where: short stacking energy: -175.003 Base-Backbone interact. energy: -1.347 local terms energy: -196.109501 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -569.678143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.678143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.143557 (E_RNA) where: Base-Base interactions energy: -395.549 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.870 local terms energy: -173.724909 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -563.872306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.872306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.945034 (E_RNA) where: Base-Base interactions energy: -386.844 where: short stacking energy: -155.521 Base-Backbone interact. energy: -1.993 local terms energy: -175.107879 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -40.696 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: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -511.124642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.124642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.423382 (E_RNA) where: Base-Base interactions energy: -366.132 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.204 local terms energy: -145.087239 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -525.592854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.592854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.357974 (E_RNA) where: Base-Base interactions energy: -367.814 where: short stacking energy: -142.507 Base-Backbone interact. energy: -0.627 local terms energy: -157.916049 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -468.219589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.219589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.416581 (E_RNA) where: Base-Base interactions energy: -320.091 where: short stacking energy: -129.332 Base-Backbone interact. energy: -0.751 local terms energy: -147.574564 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -437.445482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.445482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.928760 (E_RNA) where: Base-Base interactions energy: -290.088 where: short stacking energy: -114.976 Base-Backbone interact. energy: 2.288 local terms energy: -150.128439 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -31.669 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: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -393.124236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.124236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.616411 (E_RNA) where: Base-Base interactions energy: -278.083 where: short stacking energy: -104.351 Base-Backbone interact. energy: -1.960 local terms energy: -113.573162 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -357.486527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.486527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.353936 (E_RNA) where: Base-Base interactions energy: -250.516 where: short stacking energy: -110.264 Base-Backbone interact. energy: -0.588 local terms energy: -108.249258 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -623.604354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.604354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.092834 (E_RNA) where: Base-Base interactions energy: -445.121 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.758 local terms energy: -178.214139 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -43.516 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: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -609.601491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.601491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.792401 (E_RNA) where: Base-Base interactions energy: -423.299 where: short stacking energy: -168.012 Base-Backbone interact. energy: -1.605 local terms energy: -184.887594 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -44.273 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: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -570.478478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.478478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.909085 (E_RNA) where: Base-Base interactions energy: -398.974 where: short stacking energy: -168.263 Base-Backbone interact. energy: 0.331 local terms energy: -172.265802 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -38.880 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: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -559.201398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.201398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.379571 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.641 local terms energy: -161.622201 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -523.287838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.287838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.555934 (E_RNA) where: Base-Base interactions energy: -363.214 where: short stacking energy: -143.603 Base-Backbone interact. energy: -2.295 local terms energy: -158.046327 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -510.770508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.770508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.901819 (E_RNA) where: Base-Base interactions energy: -358.508 where: short stacking energy: -139.586 Base-Backbone interact. energy: 1.304 local terms energy: -153.698525 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -33.965 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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -484.884601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.884601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.186995 (E_RNA) where: Base-Base interactions energy: -331.736 where: short stacking energy: -139.300 Base-Backbone interact. energy: -0.514 local terms energy: -152.936927 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -30.387 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: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -444.401833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.401833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.760247 (E_RNA) where: Base-Base interactions energy: -307.686 where: short stacking energy: -124.990 Base-Backbone interact. energy: -0.629 local terms energy: -136.444772 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -23.699 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: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -365.749184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.749184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.734236 (E_RNA) where: Base-Base interactions energy: -240.904 where: short stacking energy: -105.210 Base-Backbone interact. energy: -1.619 local terms energy: -134.210893 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 10.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -393.558190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.558190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.821142 (E_RNA) where: Base-Base interactions energy: -271.144 where: short stacking energy: -105.358 Base-Backbone interact. energy: -3.000 local terms energy: -119.676595 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -616.246201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.246201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.370627 (E_RNA) where: Base-Base interactions energy: -441.726 where: short stacking energy: -179.108 Base-Backbone interact. energy: -2.892 local terms energy: -171.752881 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -587.427639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.619766 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -169.551 Base-Backbone interact. energy: -2.095 local terms energy: -183.589370 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -595.466972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.466972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.618395 (E_RNA) where: Base-Base interactions energy: -400.301 where: short stacking energy: -165.635 Base-Backbone interact. energy: -1.510 local terms energy: -193.807368 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -551.511725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.511725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.634954 (E_RNA) where: Base-Base interactions energy: -392.074 where: short stacking energy: -153.326 Base-Backbone interact. energy: 0.276 local terms energy: -159.836312 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -36.981 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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -549.327574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.327574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.448812 (E_RNA) where: Base-Base interactions energy: -378.036 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.192 local terms energy: -171.220348 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -505.896746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.896746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.291926 (E_RNA) where: Base-Base interactions energy: -353.674 where: short stacking energy: -145.109 Base-Backbone interact. energy: 1.154 local terms energy: -153.771322 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -497.778945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.778945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.809720 (E_RNA) where: Base-Base interactions energy: -343.273 where: short stacking energy: -123.623 Base-Backbone interact. energy: -1.612 local terms energy: -152.924216 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -26.753 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -437.835318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.835318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.594512 (E_RNA) where: Base-Base interactions energy: -292.462 where: short stacking energy: -125.982 Base-Backbone interact. energy: 0.046 local terms energy: -146.178251 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -358.159546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.159546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.572655 (E_RNA) where: Base-Base interactions energy: -230.230 where: short stacking energy: -99.291 Base-Backbone interact. energy: 0.152 local terms energy: -134.493939 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -18.262 Dist. restrs. and SS energy: 6.413 (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: 475 Temperature: 1.350000 Total energy: -395.455831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.455831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.240473 (E_RNA) where: Base-Base interactions energy: -279.949 where: short stacking energy: -119.558 Base-Backbone interact. energy: -1.033 local terms energy: -115.259221 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -18.607 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: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -609.751476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.751476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.020016 (E_RNA) where: Base-Base interactions energy: -427.308 where: short stacking energy: -172.857 Base-Backbone interact. energy: 0.004 local terms energy: -182.715166 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -625.570142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.570142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.966935 (E_RNA) where: Base-Base interactions energy: -438.127 where: short stacking energy: -165.338 Base-Backbone interact. energy: -3.349 local terms energy: -184.491142 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -570.162619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.162619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.354893 (E_RNA) where: Base-Base interactions energy: -398.131 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.407 local terms energy: -171.816497 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -549.144076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.328611 (E_RNA) where: Base-Base interactions energy: -388.332 where: short stacking energy: -158.097 Base-Backbone interact. energy: -1.851 local terms energy: -159.145787 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -40.230 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: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -521.890672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.890672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.166018 (E_RNA) where: Base-Base interactions energy: -365.710 where: short stacking energy: -144.693 Base-Backbone interact. energy: 0.316 local terms energy: -156.772374 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -35.977 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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -516.359751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.359751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.838293 (E_RNA) where: Base-Base interactions energy: -358.277 where: short stacking energy: -145.107 Base-Backbone interact. energy: 1.941 local terms energy: -160.501519 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -35.096 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: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -495.618166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.618166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.563679 (E_RNA) where: Base-Base interactions energy: -348.315 where: short stacking energy: -136.807 Base-Backbone interact. energy: -0.240 local terms energy: -148.008400 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -425.145176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.145176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.260345 (E_RNA) where: Base-Base interactions energy: -275.841 where: short stacking energy: -119.175 Base-Backbone interact. energy: -0.251 local terms energy: -149.169031 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -382.746293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.746293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.327602 (E_RNA) where: Base-Base interactions energy: -258.921 where: short stacking energy: -99.944 Base-Backbone interact. energy: -0.822 local terms energy: -130.584923 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -389.660204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.660204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.014345 (E_RNA) where: Base-Base interactions energy: -262.007 where: short stacking energy: -112.472 Base-Backbone interact. energy: -1.401 local terms energy: -126.606128 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -600.180971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.180971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.220448 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -169.181 Base-Backbone interact. energy: -1.366 local terms energy: -176.165630 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -574.836414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.070688 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.769 local terms energy: -176.221338 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -576.270654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.270654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.463920 (E_RNA) where: Base-Base interactions energy: -406.789 where: short stacking energy: -144.882 Base-Backbone interact. energy: -4.746 local terms energy: -164.929480 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -545.075008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.075008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.440318 (E_RNA) where: Base-Base interactions energy: -383.157 where: short stacking energy: -159.864 Base-Backbone interact. energy: 1.960 local terms energy: -164.242825 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -547.376082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.376082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177355 (E_RNA) where: Base-Base interactions energy: -385.347 where: short stacking energy: -157.191 Base-Backbone interact. energy: 2.030 local terms energy: -164.860184 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -41.260 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: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -500.832751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.832751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.167314 (E_RNA) where: Base-Base interactions energy: -349.280 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.366 local terms energy: -151.521089 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -35.388 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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -488.880093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.880093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.977783 (E_RNA) where: Base-Base interactions energy: -330.509 where: short stacking energy: -143.698 Base-Backbone interact. energy: -2.319 local terms energy: -156.149737 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -36.787 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: 477 Temperature: 1.250000 Total energy: -427.635800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.635800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.741392 (E_RNA) where: Base-Base interactions energy: -285.279 where: short stacking energy: -125.888 Base-Backbone interact. energy: -1.349 local terms energy: -141.113054 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -384.238482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.238482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.946279 (E_RNA) where: Base-Base interactions energy: -272.456 where: short stacking energy: -100.919 Base-Backbone interact. energy: -1.962 local terms energy: -113.528264 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 3.708 (S_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: 477 Temperature: 1.350000 Total energy: -390.236975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.236975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.679972 (E_RNA) where: Base-Base interactions energy: -252.634 where: short stacking energy: -99.657 Base-Backbone interact. energy: -0.529 local terms energy: -137.516945 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -601.574148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.574148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.211578 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -170.793 Base-Backbone interact. energy: -1.378 local terms energy: -191.010273 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -45.250 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: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -603.113015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.113015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.300720 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -174.859 Base-Backbone interact. energy: 0.045 local terms energy: -182.546341 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -573.462184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.462184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.647373 (E_RNA) where: Base-Base interactions energy: -404.862 where: short stacking energy: -155.321 Base-Backbone interact. energy: -2.626 local terms energy: -166.158675 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -529.703217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.703217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.995317 (E_RNA) where: Base-Base interactions energy: -353.195 where: short stacking energy: -142.483 Base-Backbone interact. energy: -1.375 local terms energy: -175.426035 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -489.260201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.260201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.626355 (E_RNA) where: Base-Base interactions energy: -339.738 where: short stacking energy: -139.688 Base-Backbone interact. energy: 1.679 local terms energy: -151.567469 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -31.054 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: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -528.744188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.744188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.855219 (E_RNA) where: Base-Base interactions energy: -365.318 where: short stacking energy: -149.317 Base-Backbone interact. energy: 0.108 local terms energy: -163.645893 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -40.016 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: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -461.162021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.162021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.346175 (E_RNA) where: Base-Base interactions energy: -311.065 where: short stacking energy: -126.860 Base-Backbone interact. energy: -3.196 local terms energy: -147.085272 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -27.152 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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -475.913246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.913246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.808183 (E_RNA) where: Base-Base interactions energy: -314.749 where: short stacking energy: -134.767 Base-Backbone interact. energy: 1.747 local terms energy: -163.806560 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -394.487157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.487157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.549839 (E_RNA) where: Base-Base interactions energy: -267.415 where: short stacking energy: -110.109 Base-Backbone interact. energy: 0.351 local terms energy: -127.485891 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -12.303 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: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -337.726894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.726894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.365892 (E_RNA) where: Base-Base interactions energy: -224.725 where: short stacking energy: -89.002 Base-Backbone interact. energy: -1.286 local terms energy: -117.354765 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -610.293907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.293907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.487922 (E_RNA) where: Base-Base interactions energy: -416.796 where: short stacking energy: -170.849 Base-Backbone interact. energy: -1.075 local terms energy: -192.617042 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -596.309792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.309792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.559836 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -162.829 Base-Backbone interact. energy: -2.396 local terms energy: -174.555356 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -574.124716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.124716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.314825 (E_RNA) where: Base-Base interactions energy: -415.894 where: short stacking energy: -160.771 Base-Backbone interact. energy: -1.307 local terms energy: -157.113863 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -38.368 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: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -548.452849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.452849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.602108 (E_RNA) where: Base-Base interactions energy: -380.605 where: short stacking energy: -161.659 Base-Backbone interact. energy: 1.653 local terms energy: -169.650317 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -495.088829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.088829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.537541 (E_RNA) where: Base-Base interactions energy: -331.194 where: short stacking energy: -148.115 Base-Backbone interact. energy: 0.064 local terms energy: -164.407380 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -515.678542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.678542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.251607 (E_RNA) where: Base-Base interactions energy: -345.609 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.747 local terms energy: -169.896450 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -34.650 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: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -456.798459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.798459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.515510 (E_RNA) where: Base-Base interactions energy: -312.016 where: short stacking energy: -129.828 Base-Backbone interact. energy: 0.414 local terms energy: -145.913014 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -486.496696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.496696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.769461 (E_RNA) where: Base-Base interactions energy: -343.685 where: short stacking energy: -130.979 Base-Backbone interact. energy: 1.010 local terms energy: -144.094386 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -397.540565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.540565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.762804 (E_RNA) where: Base-Base interactions energy: -255.614 where: short stacking energy: -97.217 Base-Backbone interact. energy: 2.227 local terms energy: -144.375217 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -20.369 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: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -366.375419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.375419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.563878 (E_RNA) where: Base-Base interactions energy: -240.557 where: short stacking energy: -121.612 Base-Backbone interact. energy: -0.307 local terms energy: -133.700299 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -606.679780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.679780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.728256 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -156.803 Base-Backbone interact. energy: -1.994 local terms energy: -181.739923 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -606.112231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.112231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.390972 (E_RNA) where: Base-Base interactions energy: -419.963 where: short stacking energy: -180.813 Base-Backbone interact. energy: -0.687 local terms energy: -185.740845 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -563.065658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.065658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.391083 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -161.089 Base-Backbone interact. energy: 1.619 local terms energy: -169.704927 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -564.144335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.144335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.380540 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.740 local terms energy: -162.678562 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -539.095173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.095173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.476155 (E_RNA) where: Base-Base interactions energy: -369.398 where: short stacking energy: -143.350 Base-Backbone interact. energy: -1.501 local terms energy: -168.577257 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -502.596007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.596007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.938723 (E_RNA) where: Base-Base interactions energy: -343.532 where: short stacking energy: -146.224 Base-Backbone interact. energy: 0.391 local terms energy: -159.797378 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -37.961 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: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -490.925479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.925479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.346186 (E_RNA) where: Base-Base interactions energy: -348.319 where: short stacking energy: -139.895 Base-Backbone interact. energy: -2.934 local terms energy: -140.092576 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -441.867969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.867969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.058011 (E_RNA) where: Base-Base interactions energy: -292.515 where: short stacking energy: -125.144 Base-Backbone interact. energy: 1.713 local terms energy: -151.255795 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -414.713776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.713776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.197859 (E_RNA) where: Base-Base interactions energy: -284.134 where: short stacking energy: -106.108 Base-Backbone interact. energy: -1.277 local terms energy: -131.786666 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -394.156500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.156500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.768865 (E_RNA) where: Base-Base interactions energy: -264.523 where: short stacking energy: -100.218 Base-Backbone interact. energy: -1.587 local terms energy: -128.658276 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -14.343 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: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -620.833826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.833826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.859402 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -172.348 Base-Backbone interact. energy: -1.232 local terms energy: -189.704052 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -585.552515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.552515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.741723 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -164.203 Base-Backbone interact. energy: 1.712 local terms energy: -177.963873 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -578.393120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.393120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614815 (E_RNA) where: Base-Base interactions energy: -408.293 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.063 local terms energy: -170.259007 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -42.059 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: 481 Temperature: 1.050000 Total energy: -553.000151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.000151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.685593 (E_RNA) where: Base-Base interactions energy: -397.335 where: short stacking energy: -155.178 Base-Backbone interact. energy: -1.427 local terms energy: -154.923406 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -540.907268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.907268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.648813 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.767 local terms energy: -152.746491 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -41.880 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: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -501.674263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.674263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.322696 (E_RNA) where: Base-Base interactions energy: -352.865 where: short stacking energy: -142.341 Base-Backbone interact. energy: -2.218 local terms energy: -147.239454 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -476.866141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.866141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.098292 (E_RNA) where: Base-Base interactions energy: -337.806 where: short stacking energy: -124.691 Base-Backbone interact. energy: -1.398 local terms energy: -137.894087 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -406.665373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.665373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.495840 (E_RNA) where: Base-Base interactions energy: -292.329 where: short stacking energy: -135.825 Base-Backbone interact. energy: 0.656 local terms energy: -121.822378 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -396.464947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.464947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.676820 (E_RNA) where: Base-Base interactions energy: -260.797 where: short stacking energy: -105.920 Base-Backbone interact. energy: 0.363 local terms energy: -136.243218 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -16.835 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: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -413.455554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.455554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.791544 (E_RNA) where: Base-Base interactions energy: -289.222 where: short stacking energy: -122.695 Base-Backbone interact. energy: -2.744 local terms energy: -121.825092 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -624.240194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.240194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.587614 (E_RNA) where: Base-Base interactions energy: -443.177 where: short stacking energy: -175.863 Base-Backbone interact. energy: -0.216 local terms energy: -181.194000 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -43.898 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: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -577.650795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.650795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.720070 (E_RNA) where: Base-Base interactions energy: -401.060 where: short stacking energy: -168.522 Base-Backbone interact. energy: -1.148 local terms energy: -175.511495 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -576.941216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.941216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.454050 (E_RNA) where: Base-Base interactions energy: -399.472 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.820 local terms energy: -177.162124 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -555.400613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.451816 (E_RNA) where: Base-Base interactions energy: -379.802 where: short stacking energy: -154.828 Base-Backbone interact. energy: -1.188 local terms energy: -174.461738 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -518.697181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.697181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.797522 (E_RNA) where: Base-Base interactions energy: -356.114 where: short stacking energy: -144.671 Base-Backbone interact. energy: 0.381 local terms energy: -163.064425 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -31.700 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: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -470.284024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.284024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.513636 (E_RNA) where: Base-Base interactions energy: -323.808 where: short stacking energy: -124.455 Base-Backbone interact. energy: -0.611 local terms energy: -146.093806 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -479.778085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.778085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.275950 (E_RNA) where: Base-Base interactions energy: -338.746 where: short stacking energy: -135.123 Base-Backbone interact. energy: -0.314 local terms energy: -141.215914 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -413.173363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.173363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.806784 (E_RNA) where: Base-Base interactions energy: -296.218 where: short stacking energy: -113.098 Base-Backbone interact. energy: 1.730 local terms energy: -123.319291 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -426.048970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.048970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.256519 (E_RNA) where: Base-Base interactions energy: -272.608 where: short stacking energy: -115.781 Base-Backbone interact. energy: 1.538 local terms energy: -155.186835 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -398.489691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.489691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.891669 (E_RNA) where: Base-Base interactions energy: -260.684 where: short stacking energy: -113.546 Base-Backbone interact. energy: 2.380 local terms energy: -141.588095 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -623.197166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.197166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.376429 (E_RNA) where: Base-Base interactions energy: -424.352 where: short stacking energy: -166.393 Base-Backbone interact. energy: -3.813 local terms energy: -195.211357 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -43.041 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: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -596.132212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.132212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.416970 (E_RNA) where: Base-Base interactions energy: -414.955 where: short stacking energy: -173.733 Base-Backbone interact. energy: -0.900 local terms energy: -180.562088 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -45.561 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: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -551.909062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.909062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.241170 (E_RNA) where: Base-Base interactions energy: -391.691 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.748 local terms energy: -159.802671 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -48.048 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: 483 Temperature: 1.050000 Total energy: -566.957395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.957395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.364769 (E_RNA) where: Base-Base interactions energy: -398.793 where: short stacking energy: -167.363 Base-Backbone interact. energy: -1.067 local terms energy: -167.505054 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -519.234449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.234449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.465267 (E_RNA) where: Base-Base interactions energy: -360.516 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.289 local terms energy: -158.660955 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -482.196917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.196917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.551352 (E_RNA) where: Base-Base interactions energy: -335.668 where: short stacking energy: -139.360 Base-Backbone interact. energy: 0.707 local terms energy: -147.590150 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -38.130 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: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -491.313230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.313230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.451653 (E_RNA) where: Base-Base interactions energy: -341.924 where: short stacking energy: -138.802 Base-Backbone interact. energy: -0.077 local terms energy: -149.450654 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -419.051710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.051710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.104253 (E_RNA) where: Base-Base interactions energy: -286.383 where: short stacking energy: -109.934 Base-Backbone interact. energy: -1.951 local terms energy: -130.771017 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -373.452782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.452782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.762638 (E_RNA) where: Base-Base interactions energy: -248.214 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.686 local terms energy: -129.862676 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -382.868499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.868499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.112753 (E_RNA) where: Base-Base interactions energy: -254.122 where: short stacking energy: -108.711 Base-Backbone interact. energy: -2.357 local terms energy: -126.633716 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -22.156 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: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -608.837803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.837803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.946743 (E_RNA) where: Base-Base interactions energy: -426.856 where: short stacking energy: -178.113 Base-Backbone interact. energy: -0.380 local terms energy: -181.710565 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -46.509 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: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -616.739012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.739012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.184355 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -175.569 Base-Backbone interact. energy: 0.732 local terms energy: -177.296777 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -578.798348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.798348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.957944 (E_RNA) where: Base-Base interactions energy: -402.839 where: short stacking energy: -161.087 Base-Backbone interact. energy: -1.052 local terms energy: -175.066614 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -540.934454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.934454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.986950 (E_RNA) where: Base-Base interactions energy: -371.056 where: short stacking energy: -152.079 Base-Backbone interact. energy: 0.073 local terms energy: -170.003908 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -36.006 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: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -506.106665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.106665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.391227 (E_RNA) where: Base-Base interactions energy: -353.943 where: short stacking energy: -144.027 Base-Backbone interact. energy: -0.442 local terms energy: -152.006018 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -490.986899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.986899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.030333 (E_RNA) where: Base-Base interactions energy: -339.225 where: short stacking energy: -136.232 Base-Backbone interact. energy: 3.482 local terms energy: -155.287673 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -26.343 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: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -478.188868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.188868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.514304 (E_RNA) where: Base-Base interactions energy: -329.378 where: short stacking energy: -135.101 Base-Backbone interact. energy: -1.040 local terms energy: -148.096523 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -30.091 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -446.801901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.801901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.372316 (E_RNA) where: Base-Base interactions energy: -293.740 where: short stacking energy: -124.529 Base-Backbone interact. energy: -1.054 local terms energy: -152.578954 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -371.302116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.302116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.230652 (E_RNA) where: Base-Base interactions energy: -240.377 where: short stacking energy: -122.302 Base-Backbone interact. energy: -1.752 local terms energy: -131.101538 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -389.552790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.552790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.237824 (E_RNA) where: Base-Base interactions energy: -254.894 where: short stacking energy: -98.161 Base-Backbone interact. energy: -2.572 local terms energy: -132.772134 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -611.664409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.664409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.772887 (E_RNA) where: Base-Base interactions energy: -424.122 where: short stacking energy: -181.471 Base-Backbone interact. energy: -1.191 local terms energy: -186.459862 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -610.804512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.804512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.136130 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -184.085 Base-Backbone interact. energy: -2.999 local terms energy: -171.739319 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -594.122312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.122312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.489596 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -147.150 Base-Backbone interact. energy: -1.130 local terms energy: -172.956066 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -39.961 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: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -525.141320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.141320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.154867 (E_RNA) where: Base-Base interactions energy: -369.740 where: short stacking energy: -151.948 Base-Backbone interact. energy: -1.492 local terms energy: -153.922935 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -531.029635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.029635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.318705 (E_RNA) where: Base-Base interactions energy: -379.347 where: short stacking energy: -155.276 Base-Backbone interact. energy: 3.055 local terms energy: -155.026817 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -498.515613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.515613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.898725 (E_RNA) where: Base-Base interactions energy: -344.652 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.801 local terms energy: -153.446024 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -490.490896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.490896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.648212 (E_RNA) where: Base-Base interactions energy: -340.703 where: short stacking energy: -133.189 Base-Backbone interact. energy: -0.316 local terms energy: -149.629327 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -430.497740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.497740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.685757 (E_RNA) where: Base-Base interactions energy: -291.393 where: short stacking energy: -112.975 Base-Backbone interact. energy: -2.731 local terms energy: -136.561743 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -377.053481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.053481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.763259 (E_RNA) where: Base-Base interactions energy: -253.394 where: short stacking energy: -106.696 Base-Backbone interact. energy: 0.881 local terms energy: -128.249753 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -384.147063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.147063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.560862 (E_RNA) where: Base-Base interactions energy: -263.982 where: short stacking energy: -105.051 Base-Backbone interact. energy: 0.157 local terms energy: -120.735662 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -15.186 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: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -608.598831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.598831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.763164 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -180.480 Base-Backbone interact. energy: -2.136 local terms energy: -185.486187 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -599.843755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.942750 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.461 local terms energy: -173.259379 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -576.791277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.791277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.007734 (E_RNA) where: Base-Base interactions energy: -398.919 where: short stacking energy: -155.683 Base-Backbone interact. energy: 2.444 local terms energy: -180.532739 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -43.331 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: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -533.563991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.563991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.571152 (E_RNA) where: Base-Base interactions energy: -375.878 where: short stacking energy: -140.200 Base-Backbone interact. energy: 1.435 local terms energy: -159.128501 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -534.720619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.720619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.090374 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.049 local terms energy: -162.778336 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -35.856 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: 486 Temperature: 1.150000 Total energy: -510.793296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.793296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.017567 (E_RNA) where: Base-Base interactions energy: -348.737 where: short stacking energy: -147.564 Base-Backbone interact. energy: -0.225 local terms energy: -162.055501 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -494.338282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.338282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.531919 (E_RNA) where: Base-Base interactions energy: -338.359 where: short stacking energy: -137.402 Base-Backbone interact. energy: -1.078 local terms energy: -156.095457 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -466.938215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.938215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.103571 (E_RNA) where: Base-Base interactions energy: -324.468 where: short stacking energy: -124.057 Base-Backbone interact. energy: -3.338 local terms energy: -139.297727 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -31.379 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: 486 Temperature: 1.300000 Total energy: -374.471296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.471296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.999897 (E_RNA) where: Base-Base interactions energy: -260.122 where: short stacking energy: -94.029 Base-Backbone interact. energy: -1.695 local terms energy: -113.182835 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -14.278 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: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -347.157994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.157994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.572614 (E_RNA) where: Base-Base interactions energy: -222.734 where: short stacking energy: -83.592 Base-Backbone interact. energy: -1.154 local terms energy: -126.684701 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -13.100 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -612.461658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.461658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.020889 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -173.029 Base-Backbone interact. energy: -1.338 local terms energy: -196.515294 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -45.044 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -596.319386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.319386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.677069 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -167.989 Base-Backbone interact. energy: -3.467 local terms energy: -159.665193 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -44.541 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: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -574.402698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.671322 (E_RNA) where: Base-Base interactions energy: -399.941 where: short stacking energy: -149.642 Base-Backbone interact. energy: -1.814 local terms energy: -172.916357 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -39.741 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: 487 Temperature: 1.050000 Total energy: -547.374356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.374356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.612761 (E_RNA) where: Base-Base interactions energy: -374.505 where: short stacking energy: -145.680 Base-Backbone interact. energy: -0.689 local terms energy: -172.419016 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -527.917513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.917513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.115528 (E_RNA) where: Base-Base interactions energy: -369.558 where: short stacking energy: -144.090 Base-Backbone interact. energy: 0.807 local terms energy: -159.364666 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -34.531 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: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -535.836002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.836002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.089063 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -151.021 Base-Backbone interact. energy: -1.188 local terms energy: -153.230548 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -467.260537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.260537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.569885 (E_RNA) where: Base-Base interactions energy: -326.212 where: short stacking energy: -141.228 Base-Backbone interact. energy: 1.273 local terms energy: -142.631225 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -443.151754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.151754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.628228 (E_RNA) where: Base-Base interactions energy: -299.196 where: short stacking energy: -129.121 Base-Backbone interact. energy: -0.824 local terms energy: -143.607653 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -383.342505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.342505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.481166 (E_RNA) where: Base-Base interactions energy: -267.468 where: short stacking energy: -112.185 Base-Backbone interact. energy: 1.101 local terms energy: -122.114416 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -350.798709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.798709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.699447 (E_RNA) where: Base-Base interactions energy: -248.024 where: short stacking energy: -91.398 Base-Backbone interact. energy: 2.342 local terms energy: -114.017198 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -584.767550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.767550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.086240 (E_RNA) where: Base-Base interactions energy: -407.095 where: short stacking energy: -176.058 Base-Backbone interact. energy: -0.364 local terms energy: -177.627008 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -42.087 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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -605.221059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.221059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.389902 (E_RNA) where: Base-Base interactions energy: -429.543 where: short stacking energy: -158.572 Base-Backbone interact. energy: 0.767 local terms energy: -176.614427 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -48.590 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: 488 Temperature: 1.000000 Total energy: -589.925227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.925227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075667 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.470 local terms energy: -174.632390 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -35.697 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: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -536.330185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.330185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.465226 (E_RNA) where: Base-Base interactions energy: -377.914 where: short stacking energy: -162.945 Base-Backbone interact. energy: -1.501 local terms energy: -157.049792 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -33.814 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: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -533.149003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.149003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.260901 (E_RNA) where: Base-Base interactions energy: -378.098 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.996 local terms energy: -154.167209 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -528.764231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.764231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.892692 (E_RNA) where: Base-Base interactions energy: -385.454 where: short stacking energy: -157.446 Base-Backbone interact. energy: -2.149 local terms energy: -141.289707 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -33.874 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: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -462.147055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.147055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.506284 (E_RNA) where: Base-Base interactions energy: -300.362 where: short stacking energy: -131.668 Base-Backbone interact. energy: -0.701 local terms energy: -161.443353 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -34.970 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: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -448.452465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.452465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.869497 (E_RNA) where: Base-Base interactions energy: -304.635 where: short stacking energy: -121.143 Base-Backbone interact. energy: -0.401 local terms energy: -143.833707 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -29.346 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: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -340.861045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.861045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.877993 (E_RNA) where: Base-Base interactions energy: -231.204 where: short stacking energy: -87.979 Base-Backbone interact. energy: -1.099 local terms energy: -114.574614 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -360.559450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.559450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.836185 (E_RNA) where: Base-Base interactions energy: -242.031 where: short stacking energy: -107.370 Base-Backbone interact. energy: -3.028 local terms energy: -119.777414 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 4.277 (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: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -594.217578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.217578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.430526 (E_RNA) where: Base-Base interactions energy: -405.463 where: short stacking energy: -178.289 Base-Backbone interact. energy: 0.473 local terms energy: -189.440542 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -586.745406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.745406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.899740 (E_RNA) where: Base-Base interactions energy: -411.068 where: short stacking energy: -160.460 Base-Backbone interact. energy: -2.099 local terms energy: -173.732436 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -43.212 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: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -602.335896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.335896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.811951 (E_RNA) where: Base-Base interactions energy: -421.581 where: short stacking energy: -165.679 Base-Backbone interact. energy: -2.920 local terms energy: -178.311151 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -537.042921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.042921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.208392 (E_RNA) where: Base-Base interactions energy: -376.857 where: short stacking energy: -139.289 Base-Backbone interact. energy: -0.626 local terms energy: -159.725507 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -36.967 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: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -538.807565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.807565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.151754 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.825 local terms energy: -145.185537 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -38.362 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: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -476.500426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.500426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.680640 (E_RNA) where: Base-Base interactions energy: -331.077 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.998 local terms energy: -144.605839 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -29.583 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: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -497.632591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.632591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.556992 (E_RNA) where: Base-Base interactions energy: -329.038 where: short stacking energy: -134.474 Base-Backbone interact. energy: -2.090 local terms energy: -167.428759 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -36.740 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: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -438.836216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.836216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.350199 (E_RNA) where: Base-Base interactions energy: -294.753 where: short stacking energy: -128.763 Base-Backbone interact. energy: -0.354 local terms energy: -144.243373 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -22.826 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: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -389.966084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.966084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.393010 (E_RNA) where: Base-Base interactions energy: -267.280 where: short stacking energy: -112.267 Base-Backbone interact. energy: -1.566 local terms energy: -126.547567 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -358.216694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.216694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.599420 (E_RNA) where: Base-Base interactions energy: -232.136 where: short stacking energy: -89.728 Base-Backbone interact. energy: -2.488 local terms energy: -127.976084 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -607.231421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.231421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.349217 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -168.935 Base-Backbone interact. energy: -1.387 local terms energy: -172.513137 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -574.248661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.248661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.624227 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -164.725 Base-Backbone interact. energy: -1.828 local terms energy: -172.337374 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -39.754 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: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -596.395300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.395300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431599 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -149.482 Base-Backbone interact. energy: -1.220 local terms energy: -173.176194 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -41.225 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: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -570.951208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.951208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.218776 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -155.465 Base-Backbone interact. energy: 0.461 local terms energy: -173.896438 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -38.498 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: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -507.100946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.100946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.457068 (E_RNA) where: Base-Base interactions energy: -348.456 where: short stacking energy: -137.263 Base-Backbone interact. energy: -0.649 local terms energy: -158.351782 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -31.610 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: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -481.356863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.356863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.768293 (E_RNA) where: Base-Base interactions energy: -324.792 where: short stacking energy: -133.893 Base-Backbone interact. energy: -0.303 local terms energy: -156.673472 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -31.680 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: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -521.253263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.253263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.304705 (E_RNA) where: Base-Base interactions energy: -368.328 where: short stacking energy: -156.085 Base-Backbone interact. energy: -0.303 local terms energy: -153.673263 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -461.920438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.920438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.093310 (E_RNA) where: Base-Base interactions energy: -313.769 where: short stacking energy: -133.739 Base-Backbone interact. energy: -0.397 local terms energy: -147.927185 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -26.101 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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -361.378843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.378843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.844738 (E_RNA) where: Base-Base interactions energy: -240.188 where: short stacking energy: -109.390 Base-Backbone interact. energy: 4.075 local terms energy: -130.731212 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -359.542744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.542744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.101468 (E_RNA) where: Base-Base interactions energy: -237.618 where: short stacking energy: -93.095 Base-Backbone interact. energy: -2.019 local terms energy: -126.464681 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -617.599781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.599781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.862803 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -173.846 Base-Backbone interact. energy: -1.381 local terms energy: -186.731655 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -580.864948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.864948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.920950 (E_RNA) where: Base-Base interactions energy: -402.974 where: short stacking energy: -170.307 Base-Backbone interact. energy: -1.094 local terms energy: -176.852509 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -39.949 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: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -586.505565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.505565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.608524 (E_RNA) where: Base-Base interactions energy: -402.643 where: short stacking energy: -140.870 Base-Backbone interact. energy: -4.436 local terms energy: -179.529992 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -41.157 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: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -551.850486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.850486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.161293 (E_RNA) where: Base-Base interactions energy: -396.047 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.037 local terms energy: -156.077519 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -525.786419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.786419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.860954 (E_RNA) where: Base-Base interactions energy: -346.866 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.394 local terms energy: -178.600586 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -502.851633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.851633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.212082 (E_RNA) where: Base-Base interactions energy: -356.907 where: short stacking energy: -143.609 Base-Backbone interact. energy: 1.610 local terms energy: -147.915688 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -40.492 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: 491 Temperature: 1.200000 Total energy: -470.372838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.372838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.500029 (E_RNA) where: Base-Base interactions energy: -316.061 where: short stacking energy: -127.464 Base-Backbone interact. energy: -1.666 local terms energy: -152.773084 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -37.068 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: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -446.034125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.034125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.182121 (E_RNA) where: Base-Base interactions energy: -319.993 where: short stacking energy: -133.703 Base-Backbone interact. energy: -0.006 local terms energy: -126.183569 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -31.222 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: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -364.922018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.922018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.375387 (E_RNA) where: Base-Base interactions energy: -235.433 where: short stacking energy: -95.593 Base-Backbone interact. energy: -1.556 local terms energy: -132.385952 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 4.453 (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: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -347.891934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.891934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.225204 (E_RNA) where: Base-Base interactions energy: -238.923 where: short stacking energy: -95.476 Base-Backbone interact. energy: -0.172 local terms energy: -115.130194 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/puz38-a9a70aef_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -618.201509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.201509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.312210 (E_RNA) where: Base-Base interactions energy: -426.655 where: short stacking energy: -175.584 Base-Backbone interact. energy: -1.603 local terms energy: -190.053601 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -45.052 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: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -580.482014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.482014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.791024 (E_RNA) where: Base-Base interactions energy: -407.375 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.966 local terms energy: -172.449825 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -38.317 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: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -589.134896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.134896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.732524 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -162.950 Base-Backbone interact. energy: -1.652 local terms energy: -174.578476 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -42.251 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: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -557.568304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.568304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.869151 (E_RNA) where: Base-Base interactions energy: -380.900 where: short stacking energy: -166.667 Base-Backbone interact. energy: 1.234 local terms energy: -178.203044 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -517.775831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.775831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.040959 (E_RNA) where: Base-Base interactions energy: -358.794 where: short stacking energy: -143.149 Base-Backbone interact. energy: 0.020 local terms energy: -159.267051 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -468.045809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.045809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.403144 (E_RNA) where: Base-Base interactions energy: -324.802 where: short stacking energy: -129.656 Base-Backbone interact. energy: 1.551 local terms energy: -145.152079 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -33.685 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: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -477.258677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.258677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.490480 (E_RNA) where: Base-Base interactions energy: -326.880 where: short stacking energy: -131.768 Base-Backbone interact. energy: 4.687 local terms energy: -155.297390 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -435.238737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.238737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.474025 (E_RNA) where: Base-Base interactions energy: -295.056 where: short stacking energy: -114.796 Base-Backbone interact. energy: 1.856 local terms energy: -142.273959 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -386.100402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.100402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.786596 (E_RNA) where: Base-Base interactions energy: -252.953 where: short stacking energy: -108.265 Base-Backbone interact. energy: -2.373 local terms energy: -131.461401 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -22.766 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: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -342.078288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.078288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.313831 (E_RNA) where: Base-Base interactions energy: -223.734 where: short stacking energy: -84.396 Base-Backbone interact. energy: -1.700 local terms energy: -121.879998 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -607.037503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.037503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.268108 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.930 local terms energy: -172.923892 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -43.758 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: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -607.375502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.375502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.639955 (E_RNA) where: Base-Base interactions energy: -420.439 where: short stacking energy: -169.969 Base-Backbone interact. energy: -2.286 local terms energy: -184.915077 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -47.587 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: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -567.337998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.337998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.948976 (E_RNA) where: Base-Base interactions energy: -378.875 where: short stacking energy: -163.908 Base-Backbone interact. energy: -3.115 local terms energy: -185.959387 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -42.409 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -556.641148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.641148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.781904 (E_RNA) where: Base-Base interactions energy: -392.976 where: short stacking energy: -176.145 Base-Backbone interact. energy: 2.459 local terms energy: -166.264810 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -535.696512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.696512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969688 (E_RNA) where: Base-Base interactions energy: -374.431 where: short stacking energy: -143.890 Base-Backbone interact. energy: -3.381 local terms energy: -158.158520 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -504.188348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.188348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.561099 (E_RNA) where: Base-Base interactions energy: -359.923 where: short stacking energy: -145.181 Base-Backbone interact. energy: 0.415 local terms energy: -145.053494 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -487.724269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.724269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.101565 (E_RNA) where: Base-Base interactions energy: -341.247 where: short stacking energy: -131.968 Base-Backbone interact. energy: -0.970 local terms energy: -145.883721 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -36.731 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: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -452.999065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.999065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.248042 (E_RNA) where: Base-Base interactions energy: -304.162 where: short stacking energy: -128.702 Base-Backbone interact. energy: -2.028 local terms energy: -147.058347 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -27.427 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: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -317.683479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.683479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.955196 (E_RNA) where: Base-Base interactions energy: -204.063 where: short stacking energy: -87.245 Base-Backbone interact. energy: -3.265 local terms energy: -119.626705 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -11.822 Dist. restrs. and SS energy: 9.272 (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: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -323.030509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.030509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.467264 (E_RNA) where: Base-Base interactions energy: -210.800 where: short stacking energy: -97.535 Base-Backbone interact. energy: -1.163 local terms energy: -118.504558 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)